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Database: PDB
Entry: 3MTJ
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HEADER    OXIDOREDUCTASE                          30-APR-10   3MTJ              
TITLE     THE CRYSTAL STRUCTURE OF A HOMOSERINE DEHYDROGENASE FROM THIOBACILLUS 
TITLE    2 DENITRIFICANS TO 2.15A                                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HOMOSERINE DEHYDROGENASE;                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 1.1.1.3;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: THIOBACILLUS DENITRIFICANS;                     
SOURCE   3 ORGANISM_TAXID: 292415;                                              
SOURCE   4 STRAIN: ATCC 25259;                                                  
SOURCE   5 GENE: TBD_0843;                                                      
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET DERIVATIVE                            
KEYWDS    ROSSMANN-FOLD, PSI, MCSG, STRUCTURAL GENOMICS, MIDWEST CENTER FOR     
KEYWDS   2 STRUCTURAL GENOMICS, PROTEIN STRUCTURE INITIATIVE, OXIDOREDUCTASE    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.J.STEIN,H.CUI,S.CHIN,A.SAVCHENKO,A.JOACHIMIAK,MIDWEST CENTER FOR    
AUTHOR   2 STRUCTURAL GENOMICS (MCSG)                                           
REVDAT   2   08-NOV-17 3MTJ    1       REMARK                                   
REVDAT   1   12-MAY-10 3MTJ    0                                                
JRNL        AUTH   A.J.STEIN,H.CUI,S.CHIN,A.SAVCHENKO,A.JOACHIMIAK              
JRNL        TITL   THE CRYSTAL STRUCTURE OF A HOMOSERINE DEHYDROGENASE FROM     
JRNL        TITL 2 THIOBACILLUS DENITRIFICANS TO 2.15A                          
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.15 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC                                               
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) : 2.15                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 46.76                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 29337                          
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) : 0.219                           
REMARK   3   R VALUE            (WORKING SET) : 0.217                           
REMARK   3   FREE R VALUE                     : 0.256                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1493                            
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) : 2.15                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.21                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 2000                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.0                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2720                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 113                          
REMARK   3   BIN FREE R VALUE                    : 0.3130                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3202                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 15                                      
REMARK   3   SOLVENT ATOMS            : 113                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 43.80                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.01000                                             
REMARK   3    B22 (A**2) : -0.01000                                             
REMARK   3    B33 (A**2) : 0.02000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): NULL          
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.194         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.156         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 13.271        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.944                         
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):  3271 ; 0.011 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  4456 ; 1.252 ; 1.977       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   432 ; 5.686 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   131 ;36.510 ;23.359       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   523 ;16.479 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    28 ;19.497 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   540 ; 0.077 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2439 ; 0.005 ; 0.021       
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):  2139 ; 0.393 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  3418 ; 0.716 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1132 ; 1.583 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1036 ; 2.411 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
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 : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 20                                         
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    -2        A     3                          
REMARK   3    ORIGIN FOR THE GROUP (A):  18.9433  36.1494  50.1633              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2366 T22:   0.2379                                     
REMARK   3      T33:   0.4282 T12:  -0.0050                                     
REMARK   3      T13:  -0.0721 T23:  -0.0478                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9836 L22:  38.5764                                     
REMARK   3      L33:  21.4450 L12:  15.3881                                     
REMARK   3      L13: -13.9866 L23: -23.3306                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3191 S12:   0.2945 S13:   0.6953                       
REMARK   3      S21:   0.1239 S22:   0.9566 S23:   2.3650                       
REMARK   3      S31:  -0.6703 S32:  -0.6049 S33:  -1.2758                       
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     4        A    24                          
REMARK   3    ORIGIN FOR THE GROUP (A):  15.0694  24.0658  67.9260              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0189 T22:   0.1253                                     
REMARK   3      T33:   0.1758 T12:  -0.0347                                     
REMARK   3      T13:   0.0121 T23:  -0.0427                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.9050 L22:   3.8732                                     
REMARK   3      L33:   2.6467 L12:   0.5191                                     
REMARK   3      L13:  -1.9324 L23:   2.0474                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0957 S12:   0.0048 S13:   0.1546                       
REMARK   3      S21:   0.1982 S22:  -0.1588 S23:   0.2211                       
REMARK   3      S31:   0.0539 S32:  -0.1652 S33:   0.0632                       
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 :   A    25        A    54                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.8115  25.4369  65.2219              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0511 T22:   0.2190                                     
REMARK   3      T33:   0.1939 T12:  -0.0244                                     
REMARK   3      T13:   0.0423 T23:  -0.0581                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8856 L22:   7.5753                                     
REMARK   3      L33:   1.9056 L12:   2.8173                                     
REMARK   3      L13:  -0.4035 L23:  -1.2396                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1448 S12:  -0.1995 S13:   0.1185                       
REMARK   3      S21:   0.5737 S22:  -0.1231 S23:   0.4720                       
REMARK   3      S31:   0.0100 S32:  -0.2020 S33:  -0.0217                       
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 :   A    55        A    80                          
REMARK   3    ORIGIN FOR THE GROUP (A):  15.7723  15.3413  60.5767              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0149 T22:   0.0797                                     
REMARK   3      T33:   0.1330 T12:  -0.0284                                     
REMARK   3      T13:   0.0035 T23:  -0.0289                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5944 L22:   3.9703                                     
REMARK   3      L33:   4.5338 L12:   1.0817                                     
REMARK   3      L13:   0.5314 L23:   1.2483                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1512 S12:   0.1152 S13:  -0.1926                       
REMARK   3      S21:   0.1079 S22:  -0.0999 S23:   0.2911                       
REMARK   3      S31:  -0.0039 S32:  -0.1778 S33:  -0.0514                       
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 :   A    81        A   138                          
REMARK   3    ORIGIN FOR THE GROUP (A):  29.7263  15.4577  66.0551              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0370 T22:   0.1065                                     
REMARK   3      T33:   0.1945 T12:  -0.0134                                     
REMARK   3      T13:  -0.0105 T23:  -0.0119                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2969 L22:   0.6689                                     
REMARK   3      L33:   3.2807 L12:   0.4731                                     
REMARK   3      L13:   0.5830 L23:   0.4197                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1166 S12:   0.0882 S13:  -0.2753                       
REMARK   3      S21:   0.0227 S22:  -0.1130 S23:  -0.0652                       
REMARK   3      S31:   0.1377 S32:  -0.0093 S33:  -0.0036                       
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 :   A   139        A   167                          
REMARK   3    ORIGIN FOR THE GROUP (A):  36.5071  24.7309  82.6329              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1048 T22:   0.0894                                     
REMARK   3      T33:   0.1113 T12:  -0.0533                                     
REMARK   3      T13:  -0.0222 T23:  -0.0249                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0737 L22:   3.2669                                     
REMARK   3      L33:   2.7075 L12:   0.5961                                     
REMARK   3      L13:  -0.7143 L23:  -1.8512                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0487 S12:  -0.1762 S13:  -0.1013                       
REMARK   3      S21:   0.1509 S22:  -0.1223 S23:  -0.0662                       
REMARK   3      S31:   0.1991 S32:   0.0781 S33:   0.0737                       
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 :   A   168        A   194                          
REMARK   3    ORIGIN FOR THE GROUP (A):  21.4056  13.7061  95.8487              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4625 T22:   0.4996                                     
REMARK   3      T33:   0.4924 T12:  -0.1946                                     
REMARK   3      T13:   0.1029 T23:   0.1332                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.2438 L22:   2.6907                                     
REMARK   3      L33:  10.4409 L12:  -2.0332                                     
REMARK   3      L13:  -2.9265 L23:   4.2957                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1867 S12:  -0.1090 S13:  -0.2826                       
REMARK   3      S21:   0.3916 S22:  -0.2042 S23:   0.5632                       
REMARK   3      S31:   0.4563 S32:  -1.1654 S33:   0.3909                       
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 :   A   195        A   214                          
REMARK   3    ORIGIN FOR THE GROUP (A):  35.6096  15.6625  79.8358              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1207 T22:   0.0937                                     
REMARK   3      T33:   0.1145 T12:  -0.0107                                     
REMARK   3      T13:  -0.0262 T23:   0.0203                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7185 L22:   1.5031                                     
REMARK   3      L33:   3.6624 L12:  -0.3292                                     
REMARK   3      L13:   0.1683 L23:   0.6104                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0254 S12:  -0.0993 S13:  -0.1675                       
REMARK   3      S21:   0.1791 S22:  -0.0528 S23:   0.1626                       
REMARK   3      S31:   0.5216 S32:  -0.0828 S33:   0.0273                       
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 :   A   215        A   223                          
REMARK   3    ORIGIN FOR THE GROUP (A):  41.6713  10.0691  76.8337              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3257 T22:   0.2002                                     
REMARK   3      T33:   0.3003 T12:   0.0319                                     
REMARK   3      T13:   0.0107 T23:  -0.0390                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0121 L22:   4.0657                                     
REMARK   3      L33:  20.7959 L12:   4.8853                                     
REMARK   3      L13:  -6.5147 L23:  -6.9910                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0662 S12:   0.2437 S13:  -0.0489                       
REMARK   3      S21:  -0.1649 S22:   0.3855 S23:   0.1761                       
REMARK   3      S31:   0.2356 S32:   0.0490 S33:  -0.3193                       
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 :   A   224        A   242                          
REMARK   3    ORIGIN FOR THE GROUP (A):  34.9723  14.6150 102.9512              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7310 T22:   1.1726                                     
REMARK   3      T33:   0.2038 T12:   0.0130                                     
REMARK   3      T13:   0.0521 T23:   0.3322                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2027 L22:   1.1905                                     
REMARK   3      L33:  19.0733 L12:  -0.5819                                     
REMARK   3      L13:  -2.2343 L23:  -8.1672                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3688 S12:  -2.1498 S13:  -0.6660                       
REMARK   3      S21:   0.5380 S22:   0.2921 S23:   0.4848                       
REMARK   3      S31:   1.0677 S32:   0.4172 S33:   0.0766                       
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 :   A   243        A   265                          
REMARK   3    ORIGIN FOR THE GROUP (A):  43.0550  18.0482  88.2665              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1823 T22:   0.1742                                     
REMARK   3      T33:   0.1286 T12:  -0.0044                                     
REMARK   3      T13:  -0.0859 T23:   0.0507                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.1415 L22:   2.9242                                     
REMARK   3      L33:   4.6805 L12:  -0.6738                                     
REMARK   3      L13:  -2.0281 L23:   0.0172                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0983 S12:  -0.4133 S13:   0.0349                       
REMARK   3      S21:   0.3305 S22:   0.0618 S23:  -0.1413                       
REMARK   3      S31:   0.2178 S32:   0.3149 S33:  -0.1601                       
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 :   A   266        A   278                          
REMARK   3    ORIGIN FOR THE GROUP (A):  36.8955  27.4685  96.1153              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2917 T22:   0.5700                                     
REMARK   3      T33:   0.1804 T12:  -0.1100                                     
REMARK   3      T13:  -0.0208 T23:  -0.1471                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8606 L22:  18.8089                                     
REMARK   3      L33:   4.2022 L12:  -2.3331                                     
REMARK   3      L13:   3.4142 L23:   1.5209                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2800 S12:  -0.7004 S13:   0.7021                       
REMARK   3      S21:   1.3176 S22:   0.1338 S23:  -0.7271                       
REMARK   3      S31:  -0.1906 S32:  -0.4626 S33:   0.1462                       
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 :   A   279        A   292                          
REMARK   3    ORIGIN FOR THE GROUP (A):  39.8483  29.5977  83.4820              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1371 T22:   0.0892                                     
REMARK   3      T33:   0.2110 T12:  -0.0010                                     
REMARK   3      T13:  -0.0789 T23:   0.0118                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  23.5345 L22:  17.3552                                     
REMARK   3      L33:   9.6516 L12:  20.5366                                     
REMARK   3      L13:  -8.8022 L23:  -7.0753                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1396 S12:   0.0623 S13:   1.0306                       
REMARK   3      S21:   0.1568 S22:  -0.0385 S23:   0.5576                       
REMARK   3      S31:  -0.0982 S32:  -0.3364 S33:  -0.1012                       
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 :   A   293        A   312                          
REMARK   3    ORIGIN FOR THE GROUP (A):  25.7757  28.0127  78.0756              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0737 T22:   0.1766                                     
REMARK   3      T33:   0.1797 T12:  -0.0470                                     
REMARK   3      T13:   0.0314 T23:  -0.0002                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.2885 L22:   3.6283                                     
REMARK   3      L33:   6.1337 L12:   2.9166                                     
REMARK   3      L13:   6.6212 L23:   2.7999                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1451 S12:  -0.5540 S13:  -0.1912                       
REMARK   3      S21:   0.4031 S22:  -0.0742 S23:   0.1876                       
REMARK   3      S31:   0.0990 S32:  -0.4113 S33:  -0.0709                       
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 :   A   313        A   329                          
REMARK   3    ORIGIN FOR THE GROUP (A):  31.4721  29.4288  56.3389              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0652 T22:   0.1625                                     
REMARK   3      T33:   0.1215 T12:   0.0380                                     
REMARK   3      T13:  -0.0113 T23:   0.0236                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  15.8622 L22:   4.1938                                     
REMARK   3      L33:  -0.5840 L12:  -1.1303                                     
REMARK   3      L13:  -3.8493 L23:   1.5063                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0189 S12:   0.7520 S13:  -0.1495                       
REMARK   3      S21:  -0.2306 S22:  -0.0664 S23:  -0.0393                       
REMARK   3      S31:   0.0083 S32:  -0.1147 S33:   0.0853                       
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 :   A   330        A   356                          
REMARK   3    ORIGIN FOR THE GROUP (A):  45.9397  15.1678  80.0006              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3117 T22:   0.3207                                     
REMARK   3      T33:   0.2609 T12:   0.0298                                     
REMARK   3      T13:  -0.0684 T23:   0.0587                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5347 L22:   0.3075                                     
REMARK   3      L33:   5.1501 L12:  -0.6607                                     
REMARK   3      L13:   1.2410 L23:  -0.5485                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0249 S12:  -0.0730 S13:  -0.0354                       
REMARK   3      S21:   0.1602 S22:   0.0456 S23:  -0.0489                       
REMARK   3      S31:   0.9000 S32:   0.2294 S33:  -0.0207                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   357        A   386                          
REMARK   3    ORIGIN FOR THE GROUP (A):  52.0643   9.0280 109.4605              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7792 T22:   0.7900                                     
REMARK   3      T33:   0.3020 T12:   0.4458                                     
REMARK   3      T13:  -0.1807 T23:  -0.0330                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.3299 L22:   7.1411                                     
REMARK   3      L33:   4.2228 L12:   2.7465                                     
REMARK   3      L13:   4.7303 L23:   2.1253                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4448 S12:  -1.0116 S13:   0.3436                       
REMARK   3      S21:   0.3705 S22:  -0.5774 S23:   0.3454                       
REMARK   3      S31:   0.8907 S32:   0.0945 S33:   0.1326                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   393        A   408                          
REMARK   3    ORIGIN FOR THE GROUP (A):  48.6352  11.2027 103.4940              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3484 T22:   0.2607                                     
REMARK   3      T33:   0.2191 T12:   0.0594                                     
REMARK   3      T13:  -0.1811 T23:   0.0472                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0164 L22:   5.6356                                     
REMARK   3      L33:  16.3232 L12:   0.6922                                     
REMARK   3      L13:  -1.6571 L23:  -1.8612                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1773 S12:  -0.2711 S13:   0.1152                       
REMARK   3      S21:   0.3494 S22:   0.0855 S23:   0.1826                       
REMARK   3      S31:   0.4872 S32:   0.1116 S33:  -0.2628                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   409        A   426                          
REMARK   3    ORIGIN FOR THE GROUP (A):  48.9686   1.3135 104.4708              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   1.2779 T22:   0.3018                                     
REMARK   3      T33:   0.3108 T12:   0.2185                                     
REMARK   3      T13:  -0.0840 T23:   0.1174                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.0552 L22:   0.4861                                     
REMARK   3      L33:  16.6664 L12:  -4.1996                                     
REMARK   3      L13:   0.4591 L23:  -2.1217                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1353 S12:  -0.8150 S13:  -0.9039                       
REMARK   3      S21:  -0.0120 S22:   0.1458 S23:   0.4628                       
REMARK   3      S31:   2.1195 S32:   0.5168 S33:  -0.0105                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   427        A   435                          
REMARK   3    ORIGIN FOR THE GROUP (A):  43.7562  16.9427  96.0087              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2776 T22:   0.4172                                     
REMARK   3      T33:   0.0804 T12:   0.0382                                     
REMARK   3      T13:  -0.1068 T23:   0.0065                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.2790 L22:  30.2764                                     
REMARK   3      L33:  17.1945 L12:  -9.5003                                     
REMARK   3      L13:   1.7343 L23:  -5.0711                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5053 S12:  -0.6874 S13:  -0.1346                       
REMARK   3      S21:   0.5570 S22:  -0.3597 S23:   0.2458                       
REMARK   3      S31:   0.6904 S32:   0.7055 S33:  -0.1456                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : 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:                                           
REMARK   3  HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS                   
REMARK   3   U VALUES      : WITH TLS ADDED                                     
REMARK   4                                                                      
REMARK   4 3MTJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-MAY-10.                  
REMARK 100 THE DEPOSITION ID IS D_1000058976.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-JAN-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 19-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL                               
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9794                             
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL                     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO, HKL-3000                    
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK, HKL-3000                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 29384                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.150                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 3.900                              
REMARK 200  R MERGE                    (I) : 0.08800                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.8000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.15                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.23                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.67000                            
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: NULL                         
REMARK 200 SOFTWARE USED: SHELX, MLPHARE, DM                                    
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 54.90                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.72                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.5M AMMONIUM SULFATE, 0.1M BIS-TRIS     
REMARK 280  PH 6.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K             
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 42 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -Y+1/2,X+1/2,Z+1/2                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/2                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/2                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-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   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       33.80650            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       33.80650            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000      112.13950            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       33.80650            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       33.80650            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000      112.13950            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       33.80650            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       33.80650            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000      112.13950            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       33.80650            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       33.80650            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000      112.13950            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3                                                 
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 14940 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 61020 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -221.0 KCAL/MOL                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
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   BIOMT1   2 -1.000000  0.000000  0.000000       67.61300            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000       67.61300            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT2   3  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   3  0.000000  0.000000 -1.000000      224.27900            
REMARK 350   BIOMT1   4  0.000000 -1.000000  0.000000       67.61300            
REMARK 350   BIOMT2   4 -1.000000  0.000000  0.000000       67.61300            
REMARK 350   BIOMT3   4  0.000000  0.000000 -1.000000      224.27900            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 6120 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 31860 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -106.0 KCAL/MOL                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
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   BIOMT1   2 -1.000000  0.000000  0.000000       67.61300            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000       67.61300            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
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     GLU A    -6                                                      
REMARK 465     ASN A    -5                                                      
REMARK 465     LEU A    -4                                                      
REMARK 465     TYR A    -3                                                      
REMARK 465     ASP A   361                                                      
REMARK 465     GLU A   387                                                      
REMARK 465     PRO A   388                                                      
REMARK 465     ALA A   389                                                      
REMARK 465     GLU A   390                                                      
REMARK 465     GLY A   391                                                      
REMARK 465     GLU A   392                                                      
REMARK 465     ALA A   436                                                      
REMARK 465     LYS A   437                                                      
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 A   2    CG   CD   CE   NZ                                   
REMARK 470     ARG A  23    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG A  38    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A  49    CG   CD   CE   NZ                                   
REMARK 470     GLU A  51    CG   CD   OE1  OE2                                  
REMARK 470     GLU A  71    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 113    CG   CD   OE1  OE2                                  
REMARK 470     ASP A 177    CG   OD1  OD2                                       
REMARK 470     LYS A 180    CG   CD   CE   NZ                                   
REMARK 470     GLU A 255    CG   CD   OE1  OE2                                  
REMARK 470     ARG A 362    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 386    CG   CD   CE   NZ                                   
REMARK 470     GLU A 393    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 407    CG   CD   CE   NZ                                   
REMARK 470     ASP A 420    CG   OD1  OD2                                       
REMARK 470     LYS A 425    CG   CD   CE   NZ                                   
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   549     O    HOH A   550              2.15            
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    GLU A 240   CG    GLU A 240   CD      0.107                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    LEU A  11      -83.05   -129.15                                   
REMARK 500    PHE A 127       28.58   -149.92                                   
REMARK 500    GLN A 218       54.41   -143.79                                   
REMARK 500    GLN A 385       78.90   -113.90                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 438                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 439                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 440                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: APC40289   RELATED DB: TARGETDB                          
DBREF  3MTJ A    1   437  UNP    Q3SKI5   Q3SKI5_THIDA     1    437             
SEQADV 3MTJ GLU A   -6  UNP  Q3SKI5              EXPRESSION TAG                 
SEQADV 3MTJ ASN A   -5  UNP  Q3SKI5              EXPRESSION TAG                 
SEQADV 3MTJ LEU A   -4  UNP  Q3SKI5              EXPRESSION TAG                 
SEQADV 3MTJ TYR A   -3  UNP  Q3SKI5              EXPRESSION TAG                 
SEQADV 3MTJ PHE A   -2  UNP  Q3SKI5              EXPRESSION TAG                 
SEQADV 3MTJ GLN A   -1  UNP  Q3SKI5              EXPRESSION TAG                 
SEQADV 3MTJ GLY A    0  UNP  Q3SKI5              EXPRESSION TAG                 
SEQRES   1 A  444  GLU ASN LEU TYR PHE GLN GLY MSE LYS PRO ILE HIS VAL          
SEQRES   2 A  444  GLY LEU LEU GLY LEU GLY THR VAL GLY GLY GLY THR LEU          
SEQRES   3 A  444  THR VAL LEU ARG ARG ASN ALA GLU GLU ILE THR ARG ARG          
SEQRES   4 A  444  ALA GLY ARG GLU ILE ARG VAL VAL ARG ALA ALA VAL ARG          
SEQRES   5 A  444  ASN LEU ASP LYS ALA GLU ALA LEU ALA GLY GLY LEU PRO          
SEQRES   6 A  444  LEU THR THR ASN PRO PHE ASP VAL VAL ASP ASP PRO GLU          
SEQRES   7 A  444  ILE ASP ILE VAL VAL GLU LEU ILE GLY GLY LEU GLU PRO          
SEQRES   8 A  444  ALA ARG GLU LEU VAL MSE GLN ALA ILE ALA ASN GLY LYS          
SEQRES   9 A  444  HIS VAL VAL THR ALA ASN LYS HIS LEU VAL ALA LYS TYR          
SEQRES  10 A  444  GLY ASN GLU ILE PHE ALA ALA ALA GLN ALA LYS GLY VAL          
SEQRES  11 A  444  MSE VAL THR PHE GLU ALA ALA VAL ALA GLY GLY ILE PRO          
SEQRES  12 A  444  ILE ILE LYS ALA LEU ARG GLU GLY LEU THR ALA ASN ARG          
SEQRES  13 A  444  ILE GLU TRP LEU ALA GLY ILE ILE ASN GLY THR SER ASN          
SEQRES  14 A  444  PHE ILE LEU SER GLU MSE ARG ASP LYS GLY ALA ALA PHE          
SEQRES  15 A  444  ASP ASP VAL LEU LYS GLU ALA GLN ARG LEU GLY TYR ALA          
SEQRES  16 A  444  GLU ALA ASP PRO THR PHE ASP ILE GLU GLY ILE ASP ALA          
SEQRES  17 A  444  ALA HIS LYS LEU THR ILE LEU SER ALA ILE ALA PHE GLY          
SEQRES  18 A  444  ILE PRO MSE GLN PHE GLU ARG ALA TYR THR GLU GLY ILE          
SEQRES  19 A  444  SER GLN LEU THR ARG GLU ASP VAL ARG TYR ALA GLU GLU          
SEQRES  20 A  444  LEU GLY TYR ARG ILE LYS LEU LEU GLY ILE ALA ARG ARG          
SEQRES  21 A  444  ALA GLU ASN GLY ILE GLU LEU ARG VAL HIS PRO THR LEU          
SEQRES  22 A  444  ILE PRO GLU ARG ARG LEU ILE ALA ASN VAL ASP GLY ALA          
SEQRES  23 A  444  MSE ASN ALA VAL LEU VAL LYS GLY ASP ALA VAL GLY PRO          
SEQRES  24 A  444  THR LEU TYR TYR GLY ALA GLY ALA GLY SER GLU PRO THR          
SEQRES  25 A  444  ALA SER ALA VAL VAL ALA ASP LEU VAL ASP VAL THR ARG          
SEQRES  26 A  444  LEU HIS THR ALA ASP PRO HIS HIS ARG VAL PRO HIS LEU          
SEQRES  27 A  444  ALA PHE GLN PRO ASP GLN LEU ALA ASP THR PRO ILE LEU          
SEQRES  28 A  444  PRO MSE GLU ALA VAL ARG THR ALA TYR TYR LEU ARG LEU          
SEQRES  29 A  444  ARG ALA PHE ASP ARG PRO GLY VAL LEU ALA ASP ILE THR          
SEQRES  30 A  444  ARG ILE LEU ALA ASP SER SER ILE SER ILE ASP ALA MSE          
SEQRES  31 A  444  VAL GLN LYS GLU PRO ALA GLU GLY GLU GLU GLN VAL ASP          
SEQRES  32 A  444  ILE ILE LEU LEU THR HIS VAL THR LEU GLU LYS ASN VAL          
SEQRES  33 A  444  ASN ALA ALA ILE ALA LYS ILE GLU ALA LEU ASP ALA VAL          
SEQRES  34 A  444  ALA GLY LYS VAL MSE ARG ILE ARG LEU GLU ASP LEU GLY          
SEQRES  35 A  444  ALA LYS                                                      
MODRES 3MTJ MSE A    1  MET  SELENOMETHIONINE                                   
MODRES 3MTJ MSE A   90  MET  SELENOMETHIONINE                                   
MODRES 3MTJ MSE A  124  MET  SELENOMETHIONINE                                   
MODRES 3MTJ MSE A  168  MET  SELENOMETHIONINE                                   
MODRES 3MTJ MSE A  217  MET  SELENOMETHIONINE                                   
MODRES 3MTJ MSE A  280  MET  SELENOMETHIONINE                                   
MODRES 3MTJ MSE A  346  MET  SELENOMETHIONINE                                   
MODRES 3MTJ MSE A  383  MET  SELENOMETHIONINE                                   
MODRES 3MTJ MSE A  427  MET  SELENOMETHIONINE                                   
HET    MSE  A   1       8                                                       
HET    MSE  A  90       8                                                       
HET    MSE  A 124       8                                                       
HET    MSE  A 168       8                                                       
HET    MSE  A 217       8                                                       
HET    MSE  A 280       8                                                       
HET    MSE  A 346       8                                                       
HET    MSE  A 383       8                                                       
HET    MSE  A 427       8                                                       
HET    SO4  A 438       5                                                       
HET    SO4  A 439       5                                                       
HET    SO4  A 440       5                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
HETNAM     SO4 SULFATE ION                                                      
FORMUL   1  MSE    9(C5 H11 N O2 SE)                                            
FORMUL   2  SO4    3(O4 S 2-)                                                   
FORMUL   5  HOH   *113(H2 O)                                                    
HELIX    1   1 LEU A   11  ASN A   25  1                                  15    
HELIX    2   2 ASN A   25  GLY A   34  1                                  10    
HELIX    3   3 ASN A   46  GLY A   55  1                                  10    
HELIX    4   4 PRO A   63  ASP A   68  1                                   6    
HELIX    5   5 PRO A   84  ASN A   95  1                                  12    
HELIX    6   6 ASN A  103  GLY A  122  1                                  20    
HELIX    7   7 PHE A  127  VAL A  131  5                                   5    
HELIX    8   8 PRO A  136  GLU A  143  1                                   8    
HELIX    9   9 ASN A  158  GLY A  172  1                                  15    
HELIX   10  10 ALA A  174  LEU A  185  1                                  12    
HELIX   11  11 PRO A  192  GLU A  197  1                                   6    
HELIX   12  12 GLY A  198  GLY A  214  1                                  17    
HELIX   13  13 GLN A  218  ALA A  222  5                                   5    
HELIX   14  14 THR A  231  GLY A  242  1                                  12    
HELIX   15  15 LEU A  272  VAL A  276  5                                   5    
HELIX   16  16 GLY A  301  ASP A  323  1                                  23    
HELIX   17  17 GLN A  334  LEU A  338  5                                   5    
HELIX   18  18 PRO A  345  ALA A  348  5                                   4    
HELIX   19  19 PRO A  363  SER A  376  1                                  14    
HELIX   20  20 GLU A  406  GLU A  417  1                                  12    
SHEET    1   A 6 LEU A  59  THR A  60  0                                        
SHEET    2   A 6 ILE A  37  ALA A  43  1  N  ALA A  42   O  THR A  60           
SHEET    3   A 6 ILE A   4  LEU A   9  1  N  LEU A   8   O  ALA A  43           
SHEET    4   A 6 ILE A  74  GLU A  77  1  O  VAL A  76   N  GLY A   7           
SHEET    5   A 6 HIS A  98  THR A 101  1  O  VAL A 100   N  GLU A  77           
SHEET    6   A 6 VAL A 125  THR A 126  1  O  THR A 126   N  VAL A  99           
SHEET    1   B 6 TYR A 223  THR A 224  0                                        
SHEET    2   B 6 ILE A 258  PRO A 268  1  O  VAL A 262   N  TYR A 223           
SHEET    3   B 6 MSE A 427  LEU A 431  1  O  ARG A 430   N  LEU A 266           
SHEET    4   B 6 ARG A 350  ALA A 359 -1  N  TYR A 354   O  ILE A 429           
SHEET    5   B 6 VAL A 395  THR A 401 -1  O  VAL A 395   N  ALA A 359           
SHEET    6   B 6 ILE A 380  GLN A 385 -1  N  ASP A 381   O  LEU A 400           
SHEET    1   C 8 GLY A 291  ALA A 298  0                                        
SHEET    2   C 8 MSE A 280  GLY A 287 -1  N  ASN A 281   O  GLY A 297           
SHEET    3   C 8 ILE A 150  ILE A 156 -1  N  ALA A 154   O  LEU A 284           
SHEET    4   C 8 TYR A 243  ARG A 253 -1  O  ARG A 253   N  GLU A 151           
SHEET    5   C 8 ILE A 258  PRO A 268 -1  O  ARG A 261   N  ILE A 250           
SHEET    6   C 8 MSE A 427  LEU A 431  1  O  ARG A 430   N  LEU A 266           
SHEET    7   C 8 ARG A 350  ALA A 359 -1  N  TYR A 354   O  ILE A 429           
SHEET    8   C 8 THR A 404  LEU A 405 -1  O  THR A 404   N  THR A 351           
LINK         C   GLY A   0                 N   MSE A   1     1555   1555  1.33  
LINK         C   MSE A   1                 N   LYS A   2     1555   1555  1.34  
LINK         C   VAL A  89                 N   MSE A  90     1555   1555  1.34  
LINK         C   MSE A  90                 N   GLN A  91     1555   1555  1.34  
LINK         C   VAL A 123                 N   MSE A 124     1555   1555  1.32  
LINK         C   MSE A 124                 N   VAL A 125     1555   1555  1.33  
LINK         C   GLU A 167                 N   MSE A 168     1555   1555  1.33  
LINK         C   MSE A 168                 N   ARG A 169     1555   1555  1.33  
LINK         C   PRO A 216                 N   MSE A 217     1555   1555  1.33  
LINK         C   MSE A 217                 N   GLN A 218     1555   1555  1.32  
LINK         C   ALA A 279                 N   MSE A 280     1555   1555  1.33  
LINK         C   MSE A 280                 N   ASN A 281     1555   1555  1.34  
LINK         C   PRO A 345                 N   MSE A 346     1555   1555  1.33  
LINK         C   MSE A 346                 N   GLU A 347     1555   1555  1.33  
LINK         C   ALA A 382                 N   MSE A 383     1555   1555  1.33  
LINK         C   MSE A 383                 N   VAL A 384     1555   1555  1.33  
LINK         C   VAL A 426                 N   MSE A 427     1555   1555  1.33  
LINK         C   MSE A 427                 N   ARG A 428     1555   1555  1.33  
CISPEP   1 GLU A   83    PRO A   84          0         3.92                     
SITE     1 AC1  3 ARG A  35  HIS A 320  HOH A 543                               
SITE     1 AC2 10 GLN A 119  HIS A 326  PRO A 329  HIS A 330                    
SITE     2 AC2 10 LEU A 331  GLN A 334  HOH A 469  HOH A 505                    
SITE     3 AC2 10 HOH A 510  HOH A 527                                          
SITE     1 AC3  5 ARG A 252  ALA A 254  GLU A 255  ARG A 350                    
SITE     2 AC3  5 HOH A 473                                                     
CRYST1   67.613   67.613  224.279  90.00  90.00  90.00 P 42 21 2     8          
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      0.014790  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014790  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.004459        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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