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Database: PDB
Entry: 3RK2
LinkDB: 3RK2
Original site: 3RK2 
HEADER    MEMBRANE PROTEIN/EXOCYTOSIS             17-APR-11   3RK2              
TITLE     TRUNCATED SNARE COMPLEX                                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: VESICLE-ASSOCIATED MEMBRANE PROTEIN 2;                     
COMPND   3 CHAIN: A, E;                                                         
COMPND   4 FRAGMENT: UNP RESIDUES 28-60;                                        
COMPND   5 SYNONYM: VAMP-2, SYNAPTOBREVIN-2;                                    
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: SYNTAXIN-1A;                                               
COMPND   9 CHAIN: B, F;                                                         
COMPND  10 FRAGMENT: UNP RESIDUES 191-253;                                      
COMPND  11 SYNONYM: NEURON-SPECIFIC ANTIGEN HPC-1, SYNAPTOTAGMIN-ASSOCIATED 35  
COMPND  12 KDA PROTEIN, P35A;                                                   
COMPND  13 ENGINEERED: YES;                                                     
COMPND  14 MOL_ID: 3;                                                           
COMPND  15 MOLECULE: SYNAPTOSOMAL-ASSOCIATED PROTEIN 25;                        
COMPND  16 CHAIN: C, G;                                                         
COMPND  17 FRAGMENT: UNP RESIDUES 7-82;                                         
COMPND  18 SYNONYM: SNAP-25, SUPER PROTEIN, SUP, SYNAPTOSOMAL-ASSOCIATED 25 KDA 
COMPND  19 PROTEIN;                                                             
COMPND  20 ENGINEERED: YES;                                                     
COMPND  21 MOL_ID: 4;                                                           
COMPND  22 MOLECULE: SYNAPTOSOMAL-ASSOCIATED PROTEIN 25;                        
COMPND  23 CHAIN: D, H;                                                         
COMPND  24 FRAGMENT: UNP RESIDUES 141-203;                                      
COMPND  25 SYNONYM: SNAP-25, SUPER PROTEIN, SUP, SYNAPTOSOMAL-ASSOCIATED 25 KDA 
COMPND  26 PROTEIN;                                                             
COMPND  27 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: VAMP2, SYB2;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE  10 ORGANISM_COMMON: BROWN RAT,RAT,RATS;                                 
SOURCE  11 ORGANISM_TAXID: 10116;                                               
SOURCE  12 GENE: STX1A, SAP;                                                    
SOURCE  13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  14 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  15 MOL_ID: 3;                                                           
SOURCE  16 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  17 ORGANISM_COMMON: HUMAN;                                              
SOURCE  18 ORGANISM_TAXID: 9606;                                                
SOURCE  19 GENE: SNAP25, SNAP;                                                  
SOURCE  20 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  21 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  22 MOL_ID: 4;                                                           
SOURCE  23 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  24 ORGANISM_COMMON: HUMAN;                                              
SOURCE  25 ORGANISM_TAXID: 9606;                                                
SOURCE  26 GENE: SNAP25, SNAP;                                                  
SOURCE  27 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  28 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    SNARE PROTEINS, MEMBRANE FUSION, MEMBRANE PROTEIN-EXOCYTOSIS COMPLEX  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.KUEMMEL,K.M.REINISCH                                                
REVDAT   2   24-AUG-11 3RK2    1       JRNL                                     
REVDAT   1   27-JUL-11 3RK2    0                                                
JRNL        AUTH   D.KUMMEL,S.S.KRISHNAKUMAR,D.T.RADOFF,F.LI,C.G.GIRAUDO,       
JRNL        AUTH 2 F.PINCET,J.E.ROTHMAN,K.M.REINISCH                            
JRNL        TITL   COMPLEXIN CROSS-LINKS PREFUSION SNARES INTO A ZIGZAG ARRAY.  
JRNL        REF    NAT.STRUCT.MOL.BIOL.          V.  18   927 2011              
JRNL        REFN                   ISSN 1545-9993                               
JRNL        PMID   21785414                                                     
JRNL        DOI    10.1038/NSMB.2101                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0109                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 39.50                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 20117                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.230                           
REMARK   3   R VALUE            (WORKING SET) : 0.227                           
REMARK   3   FREE R VALUE                     : 0.268                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1078                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.20                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.26                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1333                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 89.97                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2940                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 76                           
REMARK   3   BIN FREE R VALUE                    : 0.2940                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3760                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 4                                       
REMARK   3   SOLVENT ATOMS            : 37                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 56.89                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 6.03000                                              
REMARK   3    B22 (A**2) : -0.88000                                             
REMARK   3    B33 (A**2) : -5.50000                                             
REMARK   3    B12 (A**2) : 0.45000                                              
REMARK   3    B13 (A**2) : -0.47000                                             
REMARK   3    B23 (A**2) : 1.54000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.432         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.261         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.222         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 19.529        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.941                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.922                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  3687 ; 0.017 ; 0.021       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  4951 ; 1.582 ; 1.964       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   464 ; 5.090 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   210 ;37.812 ;26.143       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   737 ;17.182 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    32 ;19.064 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   565 ; 0.114 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2788 ; 0.006 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  2312 ; 0.789 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  3694 ; 1.421 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1375 ; 2.834 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1253 ; 4.502 ; 4.500       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : 4                                 
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 1                                  
REMARK   3     CHAIN NAMES                    : A E                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     29       A      60      2                      
REMARK   3           1     E     29       E      60      2                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   1    A    (A):    119 ; 0.080 ; 0.050           
REMARK   3   MEDIUM POSITIONAL  1    A    (A):    112 ; 0.440 ; 0.500           
REMARK   3   TIGHT THERMAL      1    A (A**2):    119 ; 0.530 ; 0.500           
REMARK   3   MEDIUM THERMAL     1    A (A**2):    112 ; 0.710 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 2                                  
REMARK   3     CHAIN NAMES                    : B F                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     B    190       B     248      2                      
REMARK   3           1     F    190       F     248      2                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   2    B    (A):    232 ; 0.030 ; 0.050           
REMARK   3   MEDIUM POSITIONAL  2    B    (A):    215 ; 0.040 ; 0.500           
REMARK   3   TIGHT THERMAL      2    B (A**2):    232 ; 0.210 ; 0.500           
REMARK   3   MEDIUM THERMAL     2    B (A**2):    215 ; 0.220 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 3                                  
REMARK   3     CHAIN NAMES                    : C G                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     C     11       C      79      2                      
REMARK   3           1     G     11       G      79      2                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   3    C    (A):    271 ; 0.030 ; 0.050           
REMARK   3   MEDIUM POSITIONAL  3    C    (A):    267 ; 0.040 ; 0.500           
REMARK   3   TIGHT THERMAL      3    C (A**2):    271 ; 0.150 ; 0.500           
REMARK   3   MEDIUM THERMAL     3    C (A**2):    267 ; 0.300 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 4                                  
REMARK   3     CHAIN NAMES                    : D H                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     D    139       D     203      2                      
REMARK   3           1     H    139       H     203      2                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   4    D    (A):    261 ; 0.070 ; 0.050           
REMARK   3   MEDIUM POSITIONAL  4    D    (A):    248 ; 0.200 ; 0.500           
REMARK   3   TIGHT THERMAL      4    D (A**2):    261 ; 0.800 ; 0.500           
REMARK   3   MEDIUM THERMAL     4    D (A**2):    248 ; 1.030 ; 2.000           
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 16                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    31        A    46                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.4761 -10.7158  -6.3169              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5602 T22:   0.2065                                     
REMARK   3      T33:   0.2971 T12:   0.1543                                     
REMARK   3      T13:  -0.0240 T23:   0.0762                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.7966 L22:   0.7186                                     
REMARK   3      L33:  40.3430 L12:   2.0701                                     
REMARK   3      L13:  10.9609 L23:   4.2837                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0696 S12:   0.0602 S13:  -0.0420                       
REMARK   3      S21:   0.0936 S22:   0.1283 S23:   0.0310                       
REMARK   3      S31:  -1.6023 S32:  -0.2544 S33:  -0.1979                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    47        A    60                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -9.7167 -18.0096 -26.8680              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0603 T22:   0.4156                                     
REMARK   3      T33:   0.4160 T12:   0.0232                                     
REMARK   3      T13:  -0.0120 T23:   0.0357                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.7689 L22:   9.2190                                     
REMARK   3      L33:  21.4082 L12:  -1.0540                                     
REMARK   3      L13:  -1.0151 L23:   5.7244                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0684 S12:  -0.3231 S13:  -0.2855                       
REMARK   3      S21:  -0.3669 S22:  -0.6757 S23:   0.3450                       
REMARK   3      S31:   0.3943 S32:  -1.9936 S33:   0.6073                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   190        B   216                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.4504 -17.1321   2.8745              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1220 T22:   0.1758                                     
REMARK   3      T33:   0.2502 T12:   0.0863                                     
REMARK   3      T13:  -0.0384 T23:   0.0405                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0357 L22:   3.8606                                     
REMARK   3      L33:  37.6615 L12:   0.6651                                     
REMARK   3      L13:  -2.8286 L23:   9.1403                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3450 S12:   0.1609 S13:   0.2149                       
REMARK   3      S21:   0.1288 S22:   0.2782 S23:  -0.0972                       
REMARK   3      S31:  -0.8311 S32:  -0.4788 S33:  -0.6232                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   217        B   248                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.4258 -28.8226 -38.4173              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6012 T22:   0.2012                                     
REMARK   3      T33:   0.3415 T12:   0.0172                                     
REMARK   3      T13:   0.0084 T23:   0.0025                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2083 L22:   0.2656                                     
REMARK   3      L33:  31.5000 L12:  -0.4142                                     
REMARK   3      L13:  -3.2758 L23:   2.5460                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1754 S12:  -0.1640 S13:  -0.3125                       
REMARK   3      S21:  -0.0222 S22:  -0.0295 S23:   0.0782                       
REMARK   3      S31:   1.1679 S32:  -0.0413 S33:   0.2049                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C     7        C    47                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.1132 -23.0775   6.7328              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1356 T22:   0.1083                                     
REMARK   3      T33:   0.2161 T12:   0.0359                                     
REMARK   3      T13:  -0.0853 T23:   0.0450                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5601 L22:   1.0104                                     
REMARK   3      L33:  28.9344 L12:  -0.4962                                     
REMARK   3      L13:  -5.9381 L23:   2.3379                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0697 S12:  -0.1204 S13:   0.0980                       
REMARK   3      S21:   0.2695 S22:  -0.0018 S23:  -0.1171                       
REMARK   3      S31:   0.4486 S32:   0.5251 S33:   0.0715                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C    48        C    83                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.6566 -20.9135 -50.0189              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1169 T22:   0.1945                                     
REMARK   3      T33:   0.2015 T12:  -0.0152                                     
REMARK   3      T13:  -0.0123 T23:   0.0108                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.6653 L22:   0.6282                                     
REMARK   3      L33:  23.4666 L12:  -1.0000                                     
REMARK   3      L13:   6.7603 L23:  -1.6009                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0482 S12:   0.3148 S13:  -0.0439                       
REMARK   3      S21:  -0.1378 S22:   0.0160 S23:   0.0070                       
REMARK   3      S31:  -0.1531 S32:   1.0932 S33:  -0.0642                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D   139        D   171                          
REMARK   3    ORIGIN FOR THE GROUP (A):   5.4197 -16.6524  -5.3456              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0669 T22:   0.1562                                     
REMARK   3      T33:   0.2112 T12:   0.0243                                     
REMARK   3      T13:  -0.0501 T23:   0.0547                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6918 L22:   1.6447                                     
REMARK   3      L33:  27.8809 L12:  -0.6742                                     
REMARK   3      L13:   5.1865 L23:  -5.1359                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0521 S12:   0.0818 S13:   0.1242                       
REMARK   3      S21:   0.0684 S22:  -0.1981 S23:  -0.2223                       
REMARK   3      S31:  -0.2186 S32:   0.6495 S33:   0.2502                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D   172        D   203                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -9.2181 -18.6954 -49.9157              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1239 T22:   0.1387                                     
REMARK   3      T33:   0.2366 T12:  -0.0085                                     
REMARK   3      T13:  -0.0907 T23:   0.0463                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.5212 L22:   2.6659                                     
REMARK   3      L33:  36.1877 L12:   2.7746                                     
REMARK   3      L13:  12.6670 L23:   7.4748                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0716 S12:  -0.1780 S13:  -0.4489                       
REMARK   3      S21:  -0.2869 S22:   0.1554 S23:   0.1104                       
REMARK   3      S31:  -0.3815 S32:  -0.5282 S33:  -0.2270                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   E    29        E    46                          
REMARK   3    ORIGIN FOR THE GROUP (A):  11.8549 -45.6827   0.1852              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6000 T22:   0.1958                                     
REMARK   3      T33:   0.3050 T12:  -0.0872                                     
REMARK   3      T13:   0.0334 T23:   0.0466                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.5022 L22:   1.3719                                     
REMARK   3      L33:  32.1084 L12:  -2.9633                                     
REMARK   3      L13: -11.5852 L23:   4.9430                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1956 S12:   0.0593 S13:   0.0474                       
REMARK   3      S21:  -0.1888 S22:   0.0038 S23:  -0.0070                       
REMARK   3      S31:   0.6915 S32:  -0.2159 S33:  -0.1994                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   E    47        E    60                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.1144 -37.7351  22.1840              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0175 T22:   0.3724                                     
REMARK   3      T33:   0.4147 T12:   0.0190                                     
REMARK   3      T13:  -0.0456 T23:  -0.0104                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.4092 L22:  12.6516                                     
REMARK   3      L33:  30.1029 L12:   1.0289                                     
REMARK   3      L13:   0.5818 L23:   7.4747                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1790 S12:   0.2095 S13:   0.3568                       
REMARK   3      S21:   0.1360 S22:  -0.7398 S23:   0.7650                       
REMARK   3      S31:  -0.1059 S32:  -1.7902 S33:   0.9188                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   F   190        F   218                          
REMARK   3    ORIGIN FOR THE GROUP (A):   8.2750 -37.9710  -6.2387              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1124 T22:   0.1097                                     
REMARK   3      T33:   0.2297 T12:  -0.0609                                     
REMARK   3      T13:   0.0211 T23:   0.0752                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7393 L22:   2.5296                                     
REMARK   3      L33:  26.2691 L12:  -0.2602                                     
REMARK   3      L13:   0.3322 L23:   4.8387                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0018 S12:  -0.0574 S13:  -0.1333                       
REMARK   3      S21:  -0.2201 S22:   0.0273 S23:  -0.0445                       
REMARK   3      S31:   0.5663 S32:  -0.5859 S33:  -0.0255                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   F   219        F   248                          
REMARK   3    ORIGIN FOR THE GROUP (A):  10.3752 -26.6774  35.0653              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5970 T22:   0.1444                                     
REMARK   3      T33:   0.3485 T12:  -0.0302                                     
REMARK   3      T13:   0.0483 T23:  -0.0292                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3964 L22:   0.1054                                     
REMARK   3      L33:  24.7680 L12:  -0.1799                                     
REMARK   3      L13:   2.3946 L23:   0.8207                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2649 S12:   0.1508 S13:   0.4225                       
REMARK   3      S21:   0.0835 S22:  -0.0938 S23:   0.0470                       
REMARK   3      S31:  -1.5230 S32:  -0.4359 S33:   0.3587                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   G     7        G    46                          
REMARK   3    ORIGIN FOR THE GROUP (A):  12.5200 -32.4103 -12.1321              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1472 T22:   0.1291                                     
REMARK   3      T33:   0.1877 T12:   0.0091                                     
REMARK   3      T13:   0.0538 T23:   0.0492                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1878 L22:   1.1697                                     
REMARK   3      L33:  25.3180 L12:   0.4161                                     
REMARK   3      L13:   4.3822 L23:   1.9344                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0768 S12:   0.1224 S13:  -0.1095                       
REMARK   3      S21:  -0.3244 S22:   0.0345 S23:  -0.0905                       
REMARK   3      S31:  -0.7687 S32:   0.2270 S33:   0.0422                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   G    47        G    83                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.2973 -34.6382  44.7935              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0745 T22:   0.1417                                     
REMARK   3      T33:   0.1866 T12:  -0.0199                                     
REMARK   3      T13:  -0.0310 T23:   0.0206                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9580 L22:   1.3624                                     
REMARK   3      L33:  34.9613 L12:   0.9405                                     
REMARK   3      L13:  -7.4719 L23:  -2.4614                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0739 S12:  -0.3002 S13:  -0.0309                       
REMARK   3      S21:   0.2617 S22:  -0.0834 S23:   0.0356                       
REMARK   3      S31:  -0.0089 S32:   1.1127 S33:   0.0095                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   H   139        H   171                          
REMARK   3    ORIGIN FOR THE GROUP (A):  19.3470 -38.9225   0.5489              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1348 T22:   0.1374                                     
REMARK   3      T33:   0.2442 T12:   0.0528                                     
REMARK   3      T13:   0.0205 T23:   0.0649                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0434 L22:   1.1184                                     
REMARK   3      L33:  29.7004 L12:   1.3739                                     
REMARK   3      L13:  -6.5283 L23:  -5.6023                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2287 S12:  -0.1060 S13:  -0.1593                       
REMARK   3      S21:  -0.1969 S22:  -0.1127 S23:  -0.1644                       
REMARK   3      S31:   1.0090 S32:   0.4943 S33:   0.3413                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   H   172        H   203                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.4469 -36.7315  45.2879              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0618 T22:   0.1257                                     
REMARK   3      T33:   0.2183 T12:   0.0070                                     
REMARK   3      T13:   0.0064 T23:   0.0188                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1306 L22:   3.2197                                     
REMARK   3      L33:  25.2369 L12:  -1.4310                                     
REMARK   3      L13:  -8.2919 L23:   5.3930                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0265 S12:   0.1869 S13:   0.1990                       
REMARK   3      S21:   0.2219 S22:  -0.0837 S23:   0.3215                       
REMARK   3      S31:   0.0398 S32:  -0.4825 S33:   0.1103                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 3RK2 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 26-APR-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB065028.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 16-FEB-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 200                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSLS                               
REMARK 200  BEAMLINE                       : X29A                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9797                             
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL MONOCHROMETER       
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20205                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 91.9                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.28                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 76.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1KIL                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 36.67                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.94                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.05 M CALCIUM ACETATE, 27% 2-METHYL-    
REMARK 280  2,4-PENTANEDIOL (MPD), 0.1 M SODIUM CACODYLATE PH 6.5-7.0, VAPOR    
REMARK 280  DIFFUSION, TEMPERATURE 294K                                         
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 9750 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 13810 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -94.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 9740 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 14050 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -95.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, F, G, H                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A    24                                                      
REMARK 465     PRO A    25                                                      
REMARK 465     LEU A    26                                                      
REMARK 465     GLY A    27                                                      
REMARK 465     SER A    28                                                      
REMARK 465     ASN A    29                                                      
REMARK 465     ARG A    30                                                      
REMARK 465     GLY B   189                                                      
REMARK 465     SER B   249                                                      
REMARK 465     ASP B   250                                                      
REMARK 465     THR B   251                                                      
REMARK 465     LYS B   252                                                      
REMARK 465     LYS B   253                                                      
REMARK 465     GLY C     3                                                      
REMARK 465     SER C     4                                                      
REMARK 465     HIS C     5                                                      
REMARK 465     MET C     6                                                      
REMARK 465     GLY E    24                                                      
REMARK 465     PRO E    25                                                      
REMARK 465     LEU E    26                                                      
REMARK 465     GLY E    27                                                      
REMARK 465     SER E    28                                                      
REMARK 465     GLY F   189                                                      
REMARK 465     SER F   249                                                      
REMARK 465     ASP F   250                                                      
REMARK 465     THR F   251                                                      
REMARK 465     LYS F   252                                                      
REMARK 465     LYS F   253                                                      
REMARK 465     GLY G     3                                                      
REMARK 465     SER G     4                                                      
REMARK 465     HIS G     5                                                      
REMARK 465     MET G     6                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS C  76    CG   CD   CE   NZ                                   
REMARK 470     LEU C  81    CG   CD1  CD2                                       
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     ARG A   31   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     ARG A   47   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     LYS B  204   CG   CD   CE   NZ                                   
REMARK 480     ARG B  232   CD   NE   CZ   NH1  NH2                             
REMARK 480     GLU B  238   CG   CD   OE1  OE2                                  
REMARK 480     ARG B  246   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     ARG C    8   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     GLU C   10   CG   CD   OE1  OE2                                  
REMARK 480     GLU C   62   CD   OE1  OE2                                       
REMARK 480     LYS D  189   CD   CE   NZ                                        
REMARK 480     GLN D  197   CG   CD   OE1  NE2                                  
REMARK 480     ARG E   31   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     ARG E   47   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     LYS F  204   CG   CD   CE   NZ                                   
REMARK 480     ARG F  232   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     GLU F  238   CG   CD   OE1  OE2                                  
REMARK 480     HIS F  239   CG   ND1  CD2  CE1  NE2                             
REMARK 480     GLU F  245   CD   OE1  OE2                                       
REMARK 480     ARG F  246   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     MET G    7   CG   SD   CE                                        
REMARK 480     ARG G    8   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     GLU G   62   CG   CD   OE1  OE2                                  
REMARK 480     LYS G   76   CG   CD   CE   NZ                                   
REMARK 480     MET H  202   CG   SD   CE                                        
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   OE1  GLU C    10     SD   MET D   202     1556     1.55            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    ASP A  51   CB    ASP A  51   CG      0.141                       
REMARK 500    GLU C  10   CB    GLU C  10   CG     -0.153                       
REMARK 500    GLU C  62   CG    GLU C  62   CD     -0.374                       
REMARK 500    GLN D 197   CB    GLN D 197   CG     -0.240                       
REMARK 500    ARG E  31   CB    ARG E  31   CG     -0.187                       
REMARK 500    GLU F 245   CG    GLU F 245   CD      0.234                       
REMARK 500    GLU G  62   CB    GLU G  62   CG     -0.137                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    GLU C  62   CB  -  CG  -  CD  ANGL. DEV. =  20.4 DEGREES          
REMARK 500    GLU C  62   CG  -  CD  -  OE1 ANGL. DEV. = -12.6 DEGREES          
REMARK 500    ARG E  31   CA  -  CB  -  CG  ANGL. DEV. =  23.8 DEGREES          
REMARK 500    MET G   7   CB  -  CG  -  SD  ANGL. DEV. = -21.0 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    VAL G  36        24.9      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA B   4  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP B 231   OD1                                                    
REMARK 620 2 GLU G  13   OE2  69.3                                              
REMARK 620 3 GLU B 228   OE2  74.8  89.4                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA B   1  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU G  13   OE2                                                    
REMARK 620 2 ASP B 231   OD2  98.1                                              
REMARK 620 3 HOH C  92   O   170.3  75.4                                        
REMARK 620 4 ASP B 231   OD1  69.1  47.2 101.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA B 1                    
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA B 4                    
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA C 2                    
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA C 84                   
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3RK3   RELATED DB: PDB                                   
DBREF  3RK2 A   28    60  UNP    P63027   VAMP2_HUMAN     28     60             
DBREF  3RK2 B  191   253  UNP    P32851   STX1A_RAT      191    253             
DBREF  3RK2 C    7    82  UNP    P60880   SNP25_HUMAN      7     82             
DBREF  3RK2 D  141   203  UNP    P60880   SNP25_HUMAN    141    203             
DBREF  3RK2 E   28    60  UNP    P63027   VAMP2_HUMAN     28     60             
DBREF  3RK2 F  191   253  UNP    P32851   STX1A_RAT      191    253             
DBREF  3RK2 G    7    82  UNP    P60880   SNP25_HUMAN      7     82             
DBREF  3RK2 H  141   203  UNP    P60880   SNP25_HUMAN    141    203             
SEQADV 3RK2 GLY A   24  UNP  P63027              EXPRESSION TAG                 
SEQADV 3RK2 PRO A   25  UNP  P63027              EXPRESSION TAG                 
SEQADV 3RK2 LEU A   26  UNP  P63027              EXPRESSION TAG                 
SEQADV 3RK2 GLY A   27  UNP  P63027              EXPRESSION TAG                 
SEQADV 3RK2 GLY B  189  UNP  P32851              EXPRESSION TAG                 
SEQADV 3RK2 SER B  190  UNP  P32851              EXPRESSION TAG                 
SEQADV 3RK2 GLY C    3  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 SER C    4  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 HIS C    5  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 MET C    6  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 TRP C   83  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 GLY D  139  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 SER D  140  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 GLY E   24  UNP  P63027              EXPRESSION TAG                 
SEQADV 3RK2 PRO E   25  UNP  P63027              EXPRESSION TAG                 
SEQADV 3RK2 LEU E   26  UNP  P63027              EXPRESSION TAG                 
SEQADV 3RK2 GLY E   27  UNP  P63027              EXPRESSION TAG                 
SEQADV 3RK2 GLY F  189  UNP  P32851              EXPRESSION TAG                 
SEQADV 3RK2 SER F  190  UNP  P32851              EXPRESSION TAG                 
SEQADV 3RK2 GLY G    3  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 SER G    4  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 HIS G    5  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 MET G    6  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 TRP G   83  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 GLY H  139  UNP  P60880              EXPRESSION TAG                 
SEQADV 3RK2 SER H  140  UNP  P60880              EXPRESSION TAG                 
SEQRES   1 A   37  GLY PRO LEU GLY SER ASN ARG ARG LEU GLN GLN THR GLN          
SEQRES   2 A   37  ALA GLN VAL ASP GLU VAL VAL ASP ILE MET ARG VAL ASN          
SEQRES   3 A   37  VAL ASP LYS VAL LEU GLU ARG ASP GLN LYS LEU                  
SEQRES   1 B   65  GLY SER ALA LEU SER GLU ILE GLU THR ARG HIS SER GLU          
SEQRES   2 B   65  ILE ILE LYS LEU GLU ASN SER ILE ARG GLU LEU HIS ASP          
SEQRES   3 B   65  MET PHE MET ASP MET ALA MET LEU VAL GLU SER GLN GLY          
SEQRES   4 B   65  GLU MET ILE ASP ARG ILE GLU TYR ASN VAL GLU HIS ALA          
SEQRES   5 B   65  VAL ASP TYR VAL GLU ARG ALA VAL SER ASP THR LYS LYS          
SEQRES   1 C   81  GLY SER HIS MET MET ARG ASN GLU LEU GLU GLU MET GLN          
SEQRES   2 C   81  ARG ARG ALA ASP GLN LEU ALA ASP GLU SER LEU GLU SER          
SEQRES   3 C   81  THR ARG ARG MET LEU GLN LEU VAL GLU GLU SER LYS ASP          
SEQRES   4 C   81  ALA GLY ILE ARG THR LEU VAL MET LEU ASP GLU GLN GLY          
SEQRES   5 C   81  GLU GLN LEU ASP ARG VAL GLU GLU GLY MET ASN HIS ILE          
SEQRES   6 C   81  ASN GLN ASP MET LYS GLU ALA GLU LYS ASN LEU LYS ASP          
SEQRES   7 C   81  LEU GLY TRP                                                  
SEQRES   1 D   65  GLY SER ALA ARG GLU ASN GLU MET ASP GLU ASN LEU GLU          
SEQRES   2 D   65  GLN VAL SER GLY ILE ILE GLY ASN LEU ARG HIS MET ALA          
SEQRES   3 D   65  LEU ASP MET GLY ASN GLU ILE ASP THR GLN ASN ARG GLN          
SEQRES   4 D   65  ILE ASP ARG ILE MET GLU LYS ALA ASP SER ASN LYS THR          
SEQRES   5 D   65  ARG ILE ASP GLU ALA ASN GLN ARG ALA THR LYS MET LEU          
SEQRES   1 E   37  GLY PRO LEU GLY SER ASN ARG ARG LEU GLN GLN THR GLN          
SEQRES   2 E   37  ALA GLN VAL ASP GLU VAL VAL ASP ILE MET ARG VAL ASN          
SEQRES   3 E   37  VAL ASP LYS VAL LEU GLU ARG ASP GLN LYS LEU                  
SEQRES   1 F   65  GLY SER ALA LEU SER GLU ILE GLU THR ARG HIS SER GLU          
SEQRES   2 F   65  ILE ILE LYS LEU GLU ASN SER ILE ARG GLU LEU HIS ASP          
SEQRES   3 F   65  MET PHE MET ASP MET ALA MET LEU VAL GLU SER GLN GLY          
SEQRES   4 F   65  GLU MET ILE ASP ARG ILE GLU TYR ASN VAL GLU HIS ALA          
SEQRES   5 F   65  VAL ASP TYR VAL GLU ARG ALA VAL SER ASP THR LYS LYS          
SEQRES   1 G   81  GLY SER HIS MET MET ARG ASN GLU LEU GLU GLU MET GLN          
SEQRES   2 G   81  ARG ARG ALA ASP GLN LEU ALA ASP GLU SER LEU GLU SER          
SEQRES   3 G   81  THR ARG ARG MET LEU GLN LEU VAL GLU GLU SER LYS ASP          
SEQRES   4 G   81  ALA GLY ILE ARG THR LEU VAL MET LEU ASP GLU GLN GLY          
SEQRES   5 G   81  GLU GLN LEU ASP ARG VAL GLU GLU GLY MET ASN HIS ILE          
SEQRES   6 G   81  ASN GLN ASP MET LYS GLU ALA GLU LYS ASN LEU LYS ASP          
SEQRES   7 G   81  LEU GLY TRP                                                  
SEQRES   1 H   65  GLY SER ALA ARG GLU ASN GLU MET ASP GLU ASN LEU GLU          
SEQRES   2 H   65  GLN VAL SER GLY ILE ILE GLY ASN LEU ARG HIS MET ALA          
SEQRES   3 H   65  LEU ASP MET GLY ASN GLU ILE ASP THR GLN ASN ARG GLN          
SEQRES   4 H   65  ILE ASP ARG ILE MET GLU LYS ALA ASP SER ASN LYS THR          
SEQRES   5 H   65  ARG ILE ASP GLU ALA ASN GLN ARG ALA THR LYS MET LEU          
HET     CA  B   1       1                                                       
HET     CA  B   4       1                                                       
HET     CA  C   2       1                                                       
HET     CA  C  84       1                                                       
HETNAM      CA CALCIUM ION                                                      
FORMUL   9   CA    4(CA 2+)                                                     
FORMUL  13  HOH   *37(H2 O)                                                     
HELIX    1   1 ARG A   31  LEU A   60  1                                  30    
HELIX    2   2 SER B  190  VAL B  248  1                                  59    
HELIX    3   3 MET C    7  LEU C   81  1                                  75    
HELIX    4   4 GLY D  139  LYS D  201  1                                  63    
HELIX    5   5 ASN E   29  LEU E   60  1                                  32    
HELIX    6   6 SER F  190  VAL F  248  1                                  59    
HELIX    7   7 MET G    7  LEU G   81  1                                  75    
HELIX    8   8 GLY H  139  LYS H  201  1                                  63    
LINK         OD1 ASP B 231                CA    CA B   4     1555   1555  2.59  
LINK         OE2 GLU C  13                CA    CA C  84     1555   1555  2.60  
LINK         OE2 GLU G  13                CA    CA B   1     1555   1555  2.64  
LINK         OD2 ASP B 231                CA    CA B   1     1555   1555  2.66  
LINK        CA    CA B   1                 O   HOH C  92     1555   1555  2.66  
LINK         OD1 ASP B 231                CA    CA B   1     1555   1555  2.68  
LINK         OE2 GLU C  13                CA    CA C   2     1555   1555  2.70  
LINK         OE2 GLU G  13                CA    CA B   4     1555   1555  2.72  
LINK         OE2 GLU B 228                CA    CA B   4     1555   1555  2.86  
SITE     1 AC1  4 ASP B 231  GLU C  52  HOH C  92  GLU G  13                    
SITE     1 AC2  4 GLU B 228  ASP B 231  GLU G  10  GLU G  13                    
SITE     1 AC3  3 GLU C  13  ASP F 231  GLU G  52                               
SITE     1 AC4  3 GLU C  13  GLU F 228  ASP F 231                               
CRYST1   27.627   39.769  102.275  83.38  89.94  89.87 P 1           2          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.036196 -0.000082 -0.000029        0.00000                         
SCALE2      0.000000  0.025145 -0.002918        0.00000                         
SCALE3      0.000000  0.000000  0.009843        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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