GenomeNet

Database: PDB
Entry: 3ECH
LinkDB: 3ECH
Original site: 3ECH 
HEADER    TRANSCRIPTION, TRANSCRIPTION REGULATION 30-AUG-08   3ECH              
TITLE     THE MARR-FAMILY REPRESSOR MEXR IN COMPLEX WITH ITS ANTIREPRESSOR ARMR 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MULTIDRUG RESISTANCE OPERON REPRESSOR;                     
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: RESIDUES 1-142;                                            
COMPND   5 SYNONYM: MEXR;                                                       
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES;                                                       
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: 25-MER FRAGMENT OF PROTEIN ARMR;                           
COMPND  10 CHAIN: C;                                                            
COMPND  11 FRAGMENT: RESIDUES 29-53;                                            
COMPND  12 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;                         
SOURCE   3 ORGANISM_TAXID: 287;                                                 
SOURCE   4 GENE: MEXR, PA0424;                                                  
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET41A;                                   
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;                         
SOURCE  12 ORGANISM_TAXID: 287;                                                 
SOURCE  13 GENE: PA3719;                                                        
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  16 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE  17 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  18 EXPRESSION_SYSTEM_PLASMID: PTYB12                                    
KEYWDS    WINGED HELIX, HELIX-TURN-HELIX, PROTEIN-PEPTIDE COMPLEX, DNA-BINDING, 
KEYWDS   2 REPRESSOR, TRANSCRIPTION, TRANSCRIPTION REGULATION                   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.S.WILKE,N.C.J.STRYNADKA                                             
REVDAT   6   30-AUG-23 3ECH    1       REMARK                                   
REVDAT   5   20-OCT-21 3ECH    1       SEQADV                                   
REVDAT   4   25-OCT-17 3ECH    1       REMARK                                   
REVDAT   3   13-JUL-11 3ECH    1       VERSN                                    
REVDAT   2   24-FEB-09 3ECH    1       VERSN                                    
REVDAT   1   21-OCT-08 3ECH    0                                                
JRNL        AUTH   M.S.WILKE,M.HELLER,A.L.CREAGH,C.A.HAYNES,L.P.MCINTOSH,       
JRNL        AUTH 2 K.POOLE,N.C.J.STRYNADKA                                      
JRNL        TITL   THE CRYSTAL STRUCTURE OF MEXR FROM PSEUDOMONAS AERUGINOSA IN 
JRNL        TITL 2 COMPLEX WITH ITS ANTIREPRESSOR ARMR                          
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 105 14832 2008              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   18812515                                                     
JRNL        DOI    10.1073/PNAS.0805489105                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2                                           
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 48.56                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 24697                          
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) : 0.178                           
REMARK   3   R VALUE            (WORKING SET) : 0.176                           
REMARK   3   FREE R VALUE                     : 0.229                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1325                            
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) : 1.80                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.85                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1759                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 97.68                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.1810                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 96                           
REMARK   3   BIN FREE R VALUE                    : 0.2360                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2346                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 212                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 12.53                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.81000                                              
REMARK   3    B22 (A**2) : -0.04000                                             
REMARK   3    B33 (A**2) : -0.77000                                             
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): 0.140         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.138         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.081         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 5.023         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.958                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.924                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2502 ; 0.014 ; 0.021       
REMARK   3   BOND LENGTHS OTHERS               (A):  1737 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3411 ; 1.401 ; 1.980       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  4238 ; 0.966 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   315 ; 4.515 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   134 ;36.269 ;23.358       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   471 ;12.710 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    30 ;17.283 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   396 ; 0.087 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2762 ; 0.006 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   499 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   592 ; 0.237 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  1780 ; 0.189 ; 0.200       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  1216 ; 0.173 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  1313 ; 0.083 ; 0.200       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   167 ; 0.174 ; 0.200       
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):    36 ; 0.234 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):    85 ; 0.246 ; 0.200       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    28 ; 0.185 ; 0.200       
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):  1993 ; 1.032 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   584 ; 0.244 ; 1.500       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  2444 ; 1.162 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1084 ; 2.259 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   950 ; 3.357 ; 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  : 19                                         
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     1        A    10                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.1694  -4.8075   1.2898              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0998 T22:   0.0794                                     
REMARK   3      T33:   0.0399 T12:   0.0250                                     
REMARK   3      T13:  -0.0512 T23:  -0.0071                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.7218 L22:   6.6687                                     
REMARK   3      L33:   6.8811 L12:   2.8610                                     
REMARK   3      L13:   4.6245 L23:   1.2087                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0535 S12:   0.2746 S13:  -0.1805                       
REMARK   3      S21:   0.2124 S22:   0.0978 S23:  -0.5016                       
REMARK   3      S31:   0.1938 S32:   0.7975 S33:  -0.1513                       
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    11        A    31                          
REMARK   3    ORIGIN FOR THE GROUP (A): -14.4651  -1.0087  -4.4370              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0919 T22:   0.0548                                     
REMARK   3      T33:   0.0401 T12:  -0.0292                                     
REMARK   3      T13:   0.0109 T23:   0.0160                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  14.7690 L22:   1.8761                                     
REMARK   3      L33:   3.4992 L12:  -2.7148                                     
REMARK   3      L13:   5.1920 L23:  -1.3326                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1750 S12:  -0.3524 S13:  -0.0356                       
REMARK   3      S21:   0.0444 S22:   0.0526 S23:   0.2453                       
REMARK   3      S31:   0.1785 S32:  -0.3561 S33:  -0.2275                       
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    32        A    62                          
REMARK   3    ORIGIN FOR THE GROUP (A): -15.8435   7.1256 -23.2954              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1157 T22:   0.1143                                     
REMARK   3      T33:   0.1334 T12:  -0.0291                                     
REMARK   3      T13:  -0.0018 T23:  -0.0318                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2427 L22:   3.2564                                     
REMARK   3      L33:   6.4678 L12:   1.0308                                     
REMARK   3      L13:  -2.3210 L23:  -2.7816                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0898 S12:   0.1994 S13:  -0.1004                       
REMARK   3      S21:  -0.1572 S22:   0.0415 S23:   0.0015                       
REMARK   3      S31:   0.1824 S32:  -0.2078 S33:   0.0483                       
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    66        A    76                          
REMARK   3    ORIGIN FOR THE GROUP (A): -20.8713  -0.0206 -28.0431              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1114 T22:   0.0670                                     
REMARK   3      T33:   0.2123 T12:  -0.1291                                     
REMARK   3      T13:   0.0442 T23:  -0.2053                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  44.8332 L22:  27.7015                                     
REMARK   3      L33:  13.9902 L12: -18.2467                                     
REMARK   3      L13:  -9.9000 L23:  10.9031                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1882 S12:   1.4930 S13:  -3.0029                       
REMARK   3      S21:  -0.4741 S22:  -0.3444 S23:  -0.4582                       
REMARK   3      S31:   1.1230 S32:   0.2226 S33:   0.1562                       
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    77        A   100                          
REMARK   3    ORIGIN FOR THE GROUP (A): -24.7893  11.1903 -26.6476              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0831 T22:   0.1976                                     
REMARK   3      T33:   0.0131 T12:  -0.0534                                     
REMARK   3      T13:  -0.0241 T23:  -0.0095                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.6880 L22:   4.5390                                     
REMARK   3      L33:   5.5552 L12:   3.6499                                     
REMARK   3      L13:  -2.7931 L23:  -2.6654                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2945 S12:   0.9796 S13:   0.1667                       
REMARK   3      S21:  -0.4452 S22:   0.3262 S23:   0.0766                       
REMARK   3      S31:   0.0707 S32:  -0.5390 S33:  -0.0317                       
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   101        A   113                          
REMARK   3    ORIGIN FOR THE GROUP (A): -20.2705  11.6515 -11.6093              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0424 T22:   0.0477                                     
REMARK   3      T33:   0.0447 T12:   0.0222                                     
REMARK   3      T13:  -0.0028 T23:  -0.0240                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.2072 L22:   2.1355                                     
REMARK   3      L33:   8.0067 L12:  -0.6155                                     
REMARK   3      L13:   4.6285 L23:  -1.0393                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1335 S12:  -0.0505 S13:   0.1341                       
REMARK   3      S21:   0.1045 S22:   0.0574 S23:  -0.0877                       
REMARK   3      S31:  -0.2153 S32:  -0.1347 S33:   0.0761                       
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   114        A   136                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.1484   9.2296   3.1129              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0967 T22:   0.0433                                     
REMARK   3      T33:   0.0274 T12:  -0.0109                                     
REMARK   3      T13:  -0.0081 T23:  -0.0128                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0008 L22:   1.9702                                     
REMARK   3      L33:   2.8550 L12:   0.4372                                     
REMARK   3      L13:   0.7026 L23:   0.5547                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0987 S12:  -0.2209 S13:   0.0240                       
REMARK   3      S21:   0.0568 S22:  -0.0331 S23:   0.0341                       
REMARK   3      S31:  -0.0878 S32:  -0.1416 S33:  -0.0656                       
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   137        A   142                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.6398   6.0726  -6.3656              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1044 T22:   0.0888                                     
REMARK   3      T33:   0.0996 T12:   0.0086                                     
REMARK   3      T13:  -0.0415 T23:  -0.0451                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  24.7635 L22:  33.6587                                     
REMARK   3      L33:  25.6937 L12:   3.8782                                     
REMARK   3      L13: -21.9346 L23:   3.7447                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1439 S12:  -0.3095 S13:   0.0059                       
REMARK   3      S21:  -0.0957 S22:  -0.1222 S23:  -0.7378                       
REMARK   3      S31:  -0.0894 S32:   0.6127 S33:  -0.0217                       
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 :   B     1        B     5                          
REMARK   3    ORIGIN FOR THE GROUP (A): -12.1881  15.9085   7.2094              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1645 T22:   0.0398                                     
REMARK   3      T33:   0.0378 T12:   0.0193                                     
REMARK   3      T13:   0.0146 T23:  -0.0400                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  54.1331 L22:   1.1476                                     
REMARK   3      L33:  23.5659 L12:  -0.3170                                     
REMARK   3      L13: -35.6182 L23:  -0.1775                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1765 S12:  -0.9398 S13:   0.7341                       
REMARK   3      S21:   0.0727 S22:   0.3971 S23:   0.0137                       
REMARK   3      S31:  -0.0548 S32:   0.3901 S33:  -0.5736                       
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 :   B     6        B    31                          
REMARK   3    ORIGIN FOR THE GROUP (A):   0.3104   2.2243 -11.7265              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0601 T22:   0.0428                                     
REMARK   3      T33:   0.0509 T12:   0.0072                                     
REMARK   3      T13:  -0.0044 T23:  -0.0098                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9093 L22:   4.6327                                     
REMARK   3      L33:   4.1665 L12:  -1.5932                                     
REMARK   3      L13:  -1.8165 L23:   3.4578                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0551 S12:   0.0232 S13:  -0.0192                       
REMARK   3      S21:  -0.0780 S22:  -0.0551 S23:  -0.0469                       
REMARK   3      S31:  -0.1182 S32:   0.0220 S33:   0.0000                       
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 :   B    32        B    60                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -8.7756 -17.3174 -15.9813              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1089 T22:   0.0809                                     
REMARK   3      T33:   0.0645 T12:   0.0075                                     
REMARK   3      T13:   0.0211 T23:  -0.0283                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.7705 L22:   5.9090                                     
REMARK   3      L33:   2.6158 L12:   3.7514                                     
REMARK   3      L13:  -2.6132 L23:  -2.0719                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0769 S12:  -0.1618 S13:   0.0103                       
REMARK   3      S21:   0.1189 S22:   0.0732 S23:   0.1019                       
REMARK   3      S31:   0.0341 S32:  -0.1493 S33:   0.0037                       
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 :   B    61        B    78                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.2821 -17.7968 -25.5135              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1104 T22:   0.0515                                     
REMARK   3      T33:   0.0630 T12:   0.0100                                     
REMARK   3      T13:   0.0022 T23:   0.0196                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.9918 L22:   6.4433                                     
REMARK   3      L33:   8.0281 L12:  -3.8753                                     
REMARK   3      L13:  -2.9100 L23:   0.7026                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0101 S12:   0.0684 S13:   0.4515                       
REMARK   3      S21:  -0.0676 S22:   0.1673 S23:   0.1604                       
REMARK   3      S31:  -0.5114 S32:  -0.5083 S33:  -0.1774                       
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 :   B    79        B    89                          
REMARK   3    ORIGIN FOR THE GROUP (A): -12.7444 -29.8253 -21.0200              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0919 T22:   0.0363                                     
REMARK   3      T33:   0.1208 T12:  -0.0271                                     
REMARK   3      T13:   0.0406 T23:  -0.0104                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.4876 L22:   7.5083                                     
REMARK   3      L33:   4.3560 L12:   6.7527                                     
REMARK   3      L13:  -4.2107 L23:  -0.8152                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2030 S12:   0.3104 S13:  -0.1776                       
REMARK   3      S21:   0.1622 S22:   0.0952 S23:   0.5956                       
REMARK   3      S31:   0.4018 S32:  -0.4723 S33:   0.1078                       
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 :   B    90        B   106                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.8261 -26.0664 -18.6342              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1030 T22:   0.0272                                     
REMARK   3      T33:   0.0922 T12:  -0.0066                                     
REMARK   3      T13:   0.0346 T23:   0.0260                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.5649 L22:   4.6055                                     
REMARK   3      L33:   3.5666 L12:   3.2833                                     
REMARK   3      L13:   1.7533 L23:   2.1395                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0044 S12:   0.1675 S13:  -0.4961                       
REMARK   3      S21:   0.0679 S22:  -0.0075 S23:   0.1038                       
REMARK   3      S31:   0.1512 S32:  -0.2157 S33:   0.0119                       
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 :   B   107        B   123                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.0718  -6.9526  -7.9673              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0743 T22:   0.0538                                     
REMARK   3      T33:   0.0657 T12:   0.0144                                     
REMARK   3      T13:  -0.0294 T23:  -0.0055                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2398 L22:   8.4266                                     
REMARK   3      L33:   6.1554 L12:   1.1574                                     
REMARK   3      L13:   0.3926 L23:   5.8514                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0569 S12:  -0.0399 S13:  -0.0943                       
REMARK   3      S21:   0.0260 S22:   0.0738 S23:  -0.1453                       
REMARK   3      S31:   0.0411 S32:   0.1210 S33:  -0.0169                       
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 :   B   124        B   141                          
REMARK   3    ORIGIN FOR THE GROUP (A):   1.2492   1.0957   7.0240              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1069 T22:   0.0548                                     
REMARK   3      T33:   0.0157 T12:  -0.0108                                     
REMARK   3      T13:  -0.0452 T23:   0.0112                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  16.5875 L22:   4.2595                                     
REMARK   3      L33:   2.5537 L12:   0.6157                                     
REMARK   3      L13:   0.9486 L23:   0.5607                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0009 S12:  -0.7945 S13:  -0.1298                       
REMARK   3      S21:   0.1608 S22:   0.0435 S23:   0.2013                       
REMARK   3      S31:   0.0350 S32:  -0.1744 S33:  -0.0444                       
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 :   C    30        C    38                          
REMARK   3    ORIGIN FOR THE GROUP (A):   3.5219  14.5710 -12.5011              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1375 T22:   0.0183                                     
REMARK   3      T33:   0.0700 T12:  -0.0299                                     
REMARK   3      T13:   0.0241 T23:   0.0227                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  19.3339 L22:   1.8977                                     
REMARK   3      L33:   7.7656 L12:  -0.4376                                     
REMARK   3      L13:   2.6604 L23:  -1.4601                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0879 S12:   0.7787 S13:   1.2430                       
REMARK   3      S21:   0.3140 S22:   0.1438 S23:   0.1009                       
REMARK   3      S31:  -0.9277 S32:   0.4253 S33:  -0.0559                       
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 :   C    39        C    43                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.1302   9.9728 -14.7601              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0426 T22:   0.0157                                     
REMARK   3      T33:   0.1327 T12:   0.0226                                     
REMARK   3      T13:   0.0347 T23:   0.0843                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  28.7448 L22:  14.9008                                     
REMARK   3      L33:   8.7129 L12:   4.4523                                     
REMARK   3      L13:   5.6811 L23:  11.2657                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0995 S12:   0.8007 S13:   1.0523                       
REMARK   3      S21:   0.2436 S22:  -0.1102 S23:   0.8904                       
REMARK   3      S31:   0.0247 S32:   0.1146 S33:   0.0107                       
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 :   C    44        C    53                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.9737  -0.6581 -12.9890              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0314 T22:   0.0284                                     
REMARK   3      T33:   0.0333 T12:  -0.0041                                     
REMARK   3      T13:   0.0043 T23:  -0.0199                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.6879 L22:   8.0966                                     
REMARK   3      L33:   0.6048 L12:  -6.3688                                     
REMARK   3      L13:   0.6081 L23:  -0.1568                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1405 S12:   0.2507 S13:  -0.1093                       
REMARK   3      S21:  -0.0423 S22:  -0.1810 S23:  -0.0402                       
REMARK   3      S31:   0.0348 S32:  -0.1429 S33:   0.0406                       
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: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 3ECH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-SEP-08.                  
REMARK 100 THE DEPOSITION ID IS D_1000049149.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 8.2.2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0000                             
REMARK 200  MONOCHROMATOR                  : KOHZU: DOUBLE CRYSTAL SI(111)      
REMARK 200  OPTICS                         : KOHZU: DOUBLE CRYSTAL SI(111)      
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          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 26074                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.802                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 48.560                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
REMARK 200  DATA REDUNDANCY                : 7.900                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.06100                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 35.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 8.00                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.05600                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER, MOLREP                                        
REMARK 200 STARTING MODEL: PDB ENTRY 1LNW                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 35.16                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.90                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 3000, 0.1M SODIUM CITRATE, PH    
REMARK 280  5.5, MICROBATCH, TEMPERATURE 291K                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-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       26.10050            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       45.96550            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       28.57550            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       45.96550            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.10050            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       28.57550            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
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: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 7260 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 14970 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -67.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C                               
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     ARG A    63                                                      
REMARK 465     ASP A    64                                                      
REMARK 465     LYS A    65                                                      
REMARK 465     GLU A    84                                                      
REMARK 465     ARG A    85                                                      
REMARK 465     ASN A    86                                                      
REMARK 465     PRO A    87                                                      
REMARK 465     SER A    88                                                      
REMARK 465     ASP A    89                                                      
REMARK 465     GLN A    90                                                      
REMARK 465     ARG A    91                                                      
REMARK 465     SER A    92                                                      
REMARK 465     PHE A    93                                                      
REMARK 465     CYS B    62                                                      
REMARK 465     ARG B    63                                                      
REMARK 465     ASP B    64                                                      
REMARK 465     LYS B    65                                                      
REMARK 465     ALA B    66                                                      
REMARK 465     LEU B    67                                                      
REMARK 465     GLN B   142                                                      
REMARK 465     ARG C    29                                                      
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     ASN A   2    CG   OD1  ND2                                       
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   661     O    HOH A   662              2.07            
REMARK 500   O    HOH B   620     O    HOH B   698              2.11            
REMARK 500   OE2  GLU B    76     O    HOH B   544              2.16            
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    ARG A  50      122.45    -36.45                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  3ECH A    1   142  UNP    P52003   MEXR_PSEAE       1    142             
DBREF  3ECH B    1   142  UNP    P52003   MEXR_PSEAE       1    142             
DBREF  3ECH C   29    53  UNP    Q9HXS2   Q9HXS2_PSEAE    29     53             
SEQADV 3ECH LEU A  106  UNP  P52003    GLN   106 ENGINEERED MUTATION            
SEQADV 3ECH LEU A  110  UNP  P52003    ALA   110 ENGINEERED MUTATION            
SEQADV 3ECH LEU B  106  UNP  P52003    GLN   106 ENGINEERED MUTATION            
SEQADV 3ECH LEU B  110  UNP  P52003    ALA   110 ENGINEERED MUTATION            
SEQRES   1 A  142  MET ASN TYR PRO VAL ASN PRO ASP LEU MET PRO ALA LEU          
SEQRES   2 A  142  MET ALA VAL PHE GLN HIS VAL ARG THR ARG ILE GLN SER          
SEQRES   3 A  142  GLU LEU ASP CYS GLN ARG LEU ASP LEU THR PRO PRO ASP          
SEQRES   4 A  142  VAL HIS VAL LEU LYS LEU ILE ASP GLU GLN ARG GLY LEU          
SEQRES   5 A  142  ASN LEU GLN ASP LEU GLY ARG GLN MET CYS ARG ASP LYS          
SEQRES   6 A  142  ALA LEU ILE THR ARG LYS ILE ARG GLU LEU GLU GLY ARG          
SEQRES   7 A  142  ASN LEU VAL ARG ARG GLU ARG ASN PRO SER ASP GLN ARG          
SEQRES   8 A  142  SER PHE GLN LEU PHE LEU THR ASP GLU GLY LEU ALA ILE          
SEQRES   9 A  142  HIS LEU HIS ALA GLU LEU ILE MET SER ARG VAL HIS ASP          
SEQRES  10 A  142  GLU LEU PHE ALA PRO LEU THR PRO VAL GLU GLN ALA THR          
SEQRES  11 A  142  LEU VAL HIS LEU LEU ASP GLN CYS LEU ALA ALA GLN              
SEQRES   1 B  142  MET ASN TYR PRO VAL ASN PRO ASP LEU MET PRO ALA LEU          
SEQRES   2 B  142  MET ALA VAL PHE GLN HIS VAL ARG THR ARG ILE GLN SER          
SEQRES   3 B  142  GLU LEU ASP CYS GLN ARG LEU ASP LEU THR PRO PRO ASP          
SEQRES   4 B  142  VAL HIS VAL LEU LYS LEU ILE ASP GLU GLN ARG GLY LEU          
SEQRES   5 B  142  ASN LEU GLN ASP LEU GLY ARG GLN MET CYS ARG ASP LYS          
SEQRES   6 B  142  ALA LEU ILE THR ARG LYS ILE ARG GLU LEU GLU GLY ARG          
SEQRES   7 B  142  ASN LEU VAL ARG ARG GLU ARG ASN PRO SER ASP GLN ARG          
SEQRES   8 B  142  SER PHE GLN LEU PHE LEU THR ASP GLU GLY LEU ALA ILE          
SEQRES   9 B  142  HIS LEU HIS ALA GLU LEU ILE MET SER ARG VAL HIS ASP          
SEQRES  10 B  142  GLU LEU PHE ALA PRO LEU THR PRO VAL GLU GLN ALA THR          
SEQRES  11 B  142  LEU VAL HIS LEU LEU ASP GLN CYS LEU ALA ALA GLN              
SEQRES   1 C   25  ARG ARG ASP TYR THR GLU GLN LEU ARG ARG ALA ALA ARG          
SEQRES   2 C   25  ARG ASN ALA TRP ASP LEU TYR GLY GLU HIS PHE TYR              
FORMUL   4  HOH   *212(H2 O)                                                    
HELIX    1   1 ASP A    8  GLN A   31  1                                  24    
HELIX    2   2 THR A   36  GLN A   49  1                                  14    
HELIX    3   3 ASN A   53  CYS A   62  1                                  10    
HELIX    4   4 ALA A   66  ARG A   78  1                                  13    
HELIX    5   5 THR A   98  ALA A  121  1                                  24    
HELIX    6   6 THR A  124  ALA A  141  1                                  18    
HELIX    7   7 ASP B    8  GLN B   31  1                                  24    
HELIX    8   8 THR B   36  GLN B   49  1                                  14    
HELIX    9   9 LEU B   54  MET B   61  1                                   8    
HELIX   10  10 ILE B   68  ARG B   78  1                                  11    
HELIX   11  11 THR B   98  ALA B  121  1                                  24    
HELIX   12  12 THR B  124  ALA B  141  1                                  18    
HELIX   13  13 ASP C   31  ASN C   43  1                                  13    
HELIX   14  14 ASN C   43  GLU C   50  1                                   8    
SHEET    1   A 2 VAL A  81  ARG A  82  0                                        
SHEET    2   A 2 PHE A  96  LEU A  97 -1  O  PHE A  96   N  ARG A  82           
SHEET    1   B 3 LEU B  52  ASN B  53  0                                        
SHEET    2   B 3 PHE B  93  LEU B  97 -1  O  LEU B  95   N  LEU B  52           
SHEET    3   B 3 VAL B  81  ARG B  85 -1  N  ARG B  82   O  PHE B  96           
CRYST1   52.201   57.151   91.931  90.00  90.00  90.00 P 21 21 21    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      0.019157  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017498  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010878        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system