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LongText Report for: 4H0C-pdb

Name Class
4H0C-pdb
HEADER    HYDROLASE                               07-SEP-12   4H0C              
TITLE     CRYSTAL STRUCTURE OF PHOSPHOLIPASE/CARBOXYLESTERASE FROM DYADOBACTER  
TITLE    2 FERMENTANS DSM 18053                                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PHOSPHOLIPASE/CARBOXYLESTERASE;                            
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: DYADOBACTER FERMENTANS;                         
SOURCE   3 ORGANISM_TAXID: 471854;                                              
SOURCE   4 STRAIN: DSM 18053;                                                   
SOURCE   5 GENE: DFER_0355;                                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)MAGIC;                            
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PMCSG57                                   
KEYWDS    PSI-BIOLOGY, MIDWEST CENTER FOR STRUCTURAL GENOMICS, MCSG,            
KEYWDS   2 PHOSPHOLIPASE/CARBOXYLESTERASE, HYDROLASE                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.CHANG,J.HOLOWICKI,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR          
AUTHOR   2 STRUCTURAL GENOMICS (MCSG)                                           
REVDAT   1   26-SEP-12 4H0C    0                                                
JRNL        AUTH   C.CHANG,J.HOLOWICKI,S.CLANCY,A.JOACHIMIAK                    
JRNL        TITL   CRYSTAL STRUCTURE OF PHOSPHOLIPASE/CARBOXYLESTERASE FROM     
JRNL        TITL 2 DYADOBACTER FERMENTANS DSM 18053                             
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.62 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.6.0117                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD WITH PHASES                
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.62                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 63.60                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 47507                          
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) : 0.139                           
REMARK   3   R VALUE            (WORKING SET) : 0.136                           
REMARK   3   FREE R VALUE                     : 0.194                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2412                            
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) : 1.62                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.66                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3089                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 89.17                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2040                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 172                          
REMARK   3   BIN FREE R VALUE                    : 0.2730                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3174                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 34                                      
REMARK   3   SOLVENT ATOMS            : 249                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 20.72                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.04000                                              
REMARK   3    B22 (A**2) : -0.68000                                             
REMARK   3    B33 (A**2) : 1.31000                                              
REMARK   3    B12 (A**2) : 0.20000                                              
REMARK   3    B13 (A**2) : -1.17000                                             
REMARK   3    B23 (A**2) : -0.49000                                             
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.118         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.091         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.056         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.584         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.974                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.955                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  3368 ; 0.011 ; 0.020       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  4595 ; 1.293 ; 1.967       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   437 ; 5.886 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   141 ;37.469 ;25.319       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   551 ;12.220 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    13 ;18.612 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   520 ; 0.092 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2589 ; 0.006 ; 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):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  3368 ; 2.361 ; 3.000       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):    87 ;29.274 ; 5.000       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  3461 ;13.473 ; 5.000       
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  : 22                                         
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):   8.7150  37.7285  52.0292              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0123 T22:   0.0212                                     
REMARK   3      T33:   0.0025 T12:   0.0028                                     
REMARK   3      T13:   0.0003 T23:   0.0060                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3441 L22:   1.0196                                     
REMARK   3      L33:   1.3007 L12:  -0.2993                                     
REMARK   3      L13:   0.4899 L23:  -1.0552                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0123 S12:  -0.0025 S13:  -0.0163                       
REMARK   3      S21:  -0.0068 S22:   0.0233 S23:   0.0243                       
REMARK   3      S31:   0.0182 S32:  -0.0352 S33:  -0.0356                       
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    33                          
REMARK   3    ORIGIN FOR THE GROUP (A):  19.1477  32.0813  62.9980              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0120 T22:   0.0235                                     
REMARK   3      T33:   0.0075 T12:   0.0025                                     
REMARK   3      T13:   0.0023 T23:   0.0079                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0094 L22:   0.1096                                     
REMARK   3      L33:   0.2735 L12:   0.0196                                     
REMARK   3      L13:  -0.0184 L23:  -0.1656                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0058 S12:   0.0022 S13:  -0.0009                       
REMARK   3      S21:   0.0009 S22:   0.0042 S23:   0.0043                       
REMARK   3      S31:   0.0063 S32:   0.0010 S33:  -0.0100                       
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    34        A    46                          
REMARK   3    ORIGIN FOR THE GROUP (A):  27.0022  29.1019  61.5555              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0131 T22:   0.0228                                     
REMARK   3      T33:   0.0057 T12:   0.0025                                     
REMARK   3      T13:   0.0038 T23:   0.0089                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.6050 L22:   0.1407                                     
REMARK   3      L33:   0.0443 L12:  -0.2048                                     
REMARK   3      L13:   0.0221 L23:  -0.0628                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0082 S12:   0.0216 S13:  -0.0123                       
REMARK   3      S21:  -0.0017 S22:  -0.0166 S23:  -0.0048                       
REMARK   3      S31:  -0.0001 S32:   0.0117 S33:   0.0084                       
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    47        A    69                          
REMARK   3    ORIGIN FOR THE GROUP (A):  16.3280  41.6184  50.7468              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0118 T22:   0.0238                                     
REMARK   3      T33:   0.0081 T12:   0.0040                                     
REMARK   3      T13:   0.0032 T23:   0.0089                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0058 L22:   0.0346                                     
REMARK   3      L33:   0.0615 L12:   0.0141                                     
REMARK   3      L13:  -0.0186 L23:  -0.0457                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0003 S12:   0.0013 S13:   0.0013                       
REMARK   3      S21:   0.0008 S22:   0.0038 S23:   0.0041                       
REMARK   3      S31:   0.0009 S32:  -0.0011 S33:  -0.0035                       
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    70        A    89                          
REMARK   3    ORIGIN FOR THE GROUP (A):  11.1743  44.0262  56.7343              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0112 T22:   0.0212                                     
REMARK   3      T33:   0.0079 T12:   0.0035                                     
REMARK   3      T13:   0.0019 T23:   0.0069                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0151 L22:   0.4008                                     
REMARK   3      L33:   1.2887 L12:  -0.0710                                     
REMARK   3      L13:   0.1038 L23:  -0.6549                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0031 S12:  -0.0027 S13:  -0.0045                       
REMARK   3      S21:   0.0009 S22:   0.0167 S23:   0.0144                       
REMARK   3      S31:   0.0003 S32:  -0.0216 S33:  -0.0198                       
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    90        A   100                          
REMARK   3    ORIGIN FOR THE GROUP (A):  17.8581  38.9377  72.5881              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0131 T22:   0.0196                                     
REMARK   3      T33:   0.0043 T12:   0.0035                                     
REMARK   3      T13:   0.0025 T23:   0.0065                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5460 L22:   0.3280                                     
REMARK   3      L33:   0.3920 L12:   0.4780                                     
REMARK   3      L13:  -0.6286 L23:  -0.2771                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0327 S12:  -0.0365 S13:   0.0097                       
REMARK   3      S21:   0.0265 S22:  -0.0156 S23:   0.0068                       
REMARK   3      S31:  -0.0092 S32:   0.0159 S33:  -0.0171                       
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   101        A   135                          
REMARK   3    ORIGIN FOR THE GROUP (A):  22.3997  45.9091  58.5769              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0112 T22:   0.0216                                     
REMARK   3      T33:   0.0080 T12:   0.0028                                     
REMARK   3      T13:   0.0028 T23:   0.0081                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0142 L22:   0.0405                                     
REMARK   3      L33:   0.1240 L12:  -0.0061                                     
REMARK   3      L13:   0.0418 L23:  -0.0143                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0002 S12:   0.0001 S13:   0.0007                       
REMARK   3      S21:   0.0020 S22:  -0.0014 S23:  -0.0009                       
REMARK   3      S31:  -0.0020 S32:  -0.0020 S33:   0.0012                       
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   136        A   141                          
REMARK   3    ORIGIN FOR THE GROUP (A):  19.1981  59.0851  54.1617              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0094 T22:   0.0163                                     
REMARK   3      T33:   0.0057 T12:   0.0029                                     
REMARK   3      T13:   0.0024 T23:   0.0078                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1163 L22:   1.0555                                     
REMARK   3      L33:   6.7597 L12:  -0.0970                                     
REMARK   3      L13:  -3.5210 L23:   0.6165                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0865 S12:  -0.0050 S13:   0.0297                       
REMARK   3      S21:  -0.0515 S22:  -0.0046 S23:  -0.0027                       
REMARK   3      S31:  -0.1980 S32:  -0.0155 S33:  -0.0819                       
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   142        A   161                          
REMARK   3    ORIGIN FOR THE GROUP (A):  28.5599  48.8731  58.6595              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0108 T22:   0.0194                                     
REMARK   3      T33:   0.0074 T12:  -0.0003                                     
REMARK   3      T13:   0.0026 T23:   0.0085                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0691 L22:   0.0168                                     
REMARK   3      L33:   0.2030 L12:  -0.0329                                     
REMARK   3      L13:  -0.0125 L23:   0.0060                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0031 S12:  -0.0052 S13:   0.0046                       
REMARK   3      S21:  -0.0001 S22:   0.0053 S23:  -0.0023                       
REMARK   3      S31:   0.0066 S32:   0.0081 S33:  -0.0022                       
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   162        A   182                          
REMARK   3    ORIGIN FOR THE GROUP (A):  30.1275  53.7419  57.7771              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0113 T22:   0.0202                                     
REMARK   3      T33:   0.0061 T12:   0.0005                                     
REMARK   3      T13:   0.0021 T23:   0.0079                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2384 L22:   0.0192                                     
REMARK   3      L33:   0.5258 L12:  -0.0648                                     
REMARK   3      L13:  -0.0047 L23:   0.0278                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0059 S12:   0.0155 S13:   0.0064                       
REMARK   3      S21:  -0.0019 S22:  -0.0013 S23:  -0.0011                       
REMARK   3      S31:  -0.0209 S32:   0.0161 S33:  -0.0046                       
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   183        A   207                          
REMARK   3    ORIGIN FOR THE GROUP (A):  36.3991  38.9674  57.2437              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0077 T22:   0.0229                                     
REMARK   3      T33:   0.0060 T12:   0.0038                                     
REMARK   3      T13:   0.0031 T23:   0.0081                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0984 L22:   0.1177                                     
REMARK   3      L33:   0.6530 L12:   0.0247                                     
REMARK   3      L13:  -0.0344 L23:  -0.0711                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0004 S12:  -0.0025 S13:  -0.0074                       
REMARK   3      S21:  -0.0051 S22:  -0.0044 S23:  -0.0074                       
REMARK   3      S31:   0.0203 S32:   0.0275 S33:   0.0040                       
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    -1        B    10                          
REMARK   3    ORIGIN FOR THE GROUP (A):  39.5219  55.1508  27.6471              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0101 T22:   0.0251                                     
REMARK   3      T33:   0.0084 T12:   0.0008                                     
REMARK   3      T13:   0.0048 T23:   0.0049                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3781 L22:   0.9794                                     
REMARK   3      L33:   1.1658 L12:  -0.4243                                     
REMARK   3      L13:  -0.6181 L23:   0.9172                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0287 S12:  -0.0087 S13:   0.0286                       
REMARK   3      S21:   0.0127 S22:   0.0137 S23:  -0.0509                       
REMARK   3      S31:  -0.0130 S32:   0.0051 S33:  -0.0424                       
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    11        B    33                          
REMARK   3    ORIGIN FOR THE GROUP (A):  41.3795  43.4175  16.9076              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0119 T22:   0.0208                                     
REMARK   3      T33:   0.0070 T12:   0.0043                                     
REMARK   3      T13:   0.0019 T23:   0.0087                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0868 L22:   0.0388                                     
REMARK   3      L33:   0.2709 L12:   0.0013                                     
REMARK   3      L13:  -0.1022 L23:   0.0747                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0009 S12:   0.0008 S13:   0.0012                       
REMARK   3      S21:  -0.0019 S22:   0.0011 S23:   0.0000                       
REMARK   3      S31:  -0.0013 S32:   0.0052 S33:  -0.0002                       
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    34        B    46                          
REMARK   3    ORIGIN FOR THE GROUP (A):  42.8406  35.2706  18.6211              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0129 T22:   0.0255                                     
REMARK   3      T33:   0.0062 T12:   0.0047                                     
REMARK   3      T13:   0.0011 T23:   0.0078                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1702 L22:   0.3974                                     
REMARK   3      L33:   0.0257 L12:  -0.0032                                     
REMARK   3      L13:  -0.0300 L23:  -0.0884                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0072 S12:  -0.0042 S13:  -0.0065                       
REMARK   3      S21:   0.0186 S22:   0.0037 S23:  -0.0093                       
REMARK   3      S31:  -0.0012 S32:   0.0027 S33:   0.0035                       
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    47        B    69                          
REMARK   3    ORIGIN FOR THE GROUP (A):  33.7664  49.0299  29.4649              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0121 T22:   0.0250                                     
REMARK   3      T33:   0.0055 T12:   0.0048                                     
REMARK   3      T13:   0.0019 T23:   0.0087                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0823 L22:   0.0929                                     
REMARK   3      L33:   0.0908 L12:   0.0276                                     
REMARK   3      L13:  -0.0668 L23:   0.0328                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0155 S12:  -0.0048 S13:   0.0103                       
REMARK   3      S21:   0.0050 S22:  -0.0042 S23:  -0.0006                       
REMARK   3      S31:  -0.0124 S32:   0.0023 S33:  -0.0113                       
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    70        B    89                          
REMARK   3    ORIGIN FOR THE GROUP (A):  32.1796  54.2848  23.3120              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0115 T22:   0.0208                                     
REMARK   3      T33:   0.0066 T12:   0.0013                                     
REMARK   3      T13:   0.0020 T23:   0.0083                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2283 L22:   0.1313                                     
REMARK   3      L33:   1.1418 L12:  -0.1426                                     
REMARK   3      L13:  -0.4646 L23:   0.2626                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0138 S12:  -0.0031 S13:   0.0158                       
REMARK   3      S21:   0.0006 S22:   0.0099 S23:  -0.0109                       
REMARK   3      S31:  -0.0074 S32:   0.0051 S33:  -0.0237                       
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 :   B    90        B   100                          
REMARK   3    ORIGIN FOR THE GROUP (A):  34.3670  45.8982   7.6571              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0102 T22:   0.0225                                     
REMARK   3      T33:   0.0057 T12:   0.0037                                     
REMARK   3      T13:   0.0041 T23:   0.0070                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3687 L22:   0.8547                                     
REMARK   3      L33:   0.2257 L12:   0.3140                                     
REMARK   3      L13:  -0.1430 L23:  -0.4291                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0023 S12:   0.0294 S13:  -0.0157                       
REMARK   3      S21:  -0.0209 S22:  -0.0045 S23:  -0.0182                       
REMARK   3      S31:   0.0128 S32:  -0.0016 S33:   0.0069                       
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 :   B   101        B   135                          
REMARK   3    ORIGIN FOR THE GROUP (A):  27.6361  43.7009  22.3064              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0123 T22:   0.0227                                     
REMARK   3      T33:   0.0079 T12:   0.0023                                     
REMARK   3      T13:   0.0029 T23:   0.0088                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0058 L22:   0.0310                                     
REMARK   3      L33:   0.0944 L12:  -0.0127                                     
REMARK   3      L13:  -0.0015 L23:   0.0121                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0013 S12:   0.0025 S13:   0.0012                       
REMARK   3      S21:   0.0008 S22:   0.0004 S23:   0.0010                       
REMARK   3      S31:  -0.0009 S32:   0.0012 S33:  -0.0018                       
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 :   B   136        B   141                          
REMARK   3    ORIGIN FOR THE GROUP (A):  15.6859  49.4725  27.0664              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0563 T22:   0.0915                                     
REMARK   3      T33:   0.3005 T12:   0.0357                                     
REMARK   3      T13:  -0.0532 T23:  -0.0674                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7969 L22:   1.1029                                     
REMARK   3      L33:   2.7185 L12:   0.9221                                     
REMARK   3      L13:   1.4358 L23:   1.7302                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0965 S12:  -0.0984 S13:   0.1269                       
REMARK   3      S21:   0.1676 S22:  -0.1115 S23:   0.0471                       
REMARK   3      S31:   0.2710 S32:  -0.1296 S33:   0.0150                       
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 :   B   142        B   161                          
REMARK   3    ORIGIN FOR THE GROUP (A):  23.5019  38.3100  22.7746              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0081 T22:   0.0205                                     
REMARK   3      T33:   0.0075 T12:   0.0005                                     
REMARK   3      T13:   0.0020 T23:   0.0097                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0686 L22:   0.1613                                     
REMARK   3      L33:   0.3985 L12:  -0.1033                                     
REMARK   3      L13:   0.0807 L23:  -0.0828                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0032 S12:  -0.0012 S13:  -0.0012                       
REMARK   3      S21:   0.0062 S22:   0.0024 S23:   0.0015                       
REMARK   3      S31:   0.0080 S32:  -0.0105 S33:   0.0009                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   162        B   182                          
REMARK   3    ORIGIN FOR THE GROUP (A):  18.4229  37.9181  24.0255              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0121 T22:   0.0212                                     
REMARK   3      T33:   0.0072 T12:   0.0019                                     
REMARK   3      T13:   0.0037 T23:   0.0080                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0946 L22:   0.1043                                     
REMARK   3      L33:   0.3013 L12:   0.0024                                     
REMARK   3      L13:   0.0709 L23:  -0.0223                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0060 S12:  -0.0056 S13:  -0.0098                       
REMARK   3      S21:   0.0100 S22:   0.0002 S23:   0.0035                       
REMARK   3      S31:   0.0056 S32:  -0.0168 S33:  -0.0062                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 22                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   183        B   207                          
REMARK   3    ORIGIN FOR THE GROUP (A):  31.6200  28.5688  24.1659              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0103 T22:   0.0182                                     
REMARK   3      T33:   0.0077 T12:   0.0020                                     
REMARK   3      T13:   0.0028 T23:   0.0082                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1811 L22:   0.1374                                     
REMARK   3      L33:   0.5427 L12:   0.0243                                     
REMARK   3      L13:  -0.1720 L23:  -0.1814                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0040 S12:  -0.0012 S13:  -0.0163                       
REMARK   3      S21:  -0.0067 S22:  -0.0014 S23:   0.0002                       
REMARK   3      S31:   0.0210 S32:   0.0121 S33:   0.0054                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN USED IF PRESENT IN    
REMARK   3  THE INPUT U VALUES : WITH TLS ADDED                                 
REMARK   4                                                                      
REMARK   4 4H0C COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-SEP-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB074858.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 16-JUL-12                          
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) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97934                            
REMARK 200  MONOCHROMATOR                  : SI(111) DOUBLE CRYSTAL             
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 47679                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.620                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 63.600                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.8                               
REMARK 200  DATA REDUNDANCY                : 96.800                             
REMARK 200  R MERGE                    (I) : 0.08900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 22.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.62                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.63                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.43000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 2.150                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: HKL-3000, MLPHARE, DM, SHELXDE, ARP/WARP, RESOLVE,    
REMARK 200  COOT                                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.64                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.18                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M TRI SODIUM CITRATE, 20% PEG4000,   
REMARK 280  5% ISO-PROPANOL, PH 6.5, VAPOR DIFFUSION, SITTING DROP,             
REMARK 280  TEMPERATURE 297K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
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     SER B    -2                                                      
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     SER A  -2    OG                                                  
REMARK 470     ASN B  -1    CG   OD1  ND2                                       
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    SER A 105     -119.70     57.13                                   
REMARK 500    THR A 204      -88.05   -126.50                                   
REMARK 500    SER B 105     -117.48     53.35                                   
REMARK 500    THR B 129       68.23     60.81                                   
REMARK 500    THR B 204      -86.11   -133.35                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 493        DISTANCE =  5.56 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA B 302  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLN B  39   O                                                      
REMARK 620 2 HOH B 451   O    94.8                                              
REMARK 620 3 HOH B 469   O    95.8  98.9                                        
REMARK 620 4 HOH B 411   O   112.9  96.1 146.2                                  
REMARK 620 5 LEU B  42   O    89.3 175.3  83.0  80.1                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 302  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH A 510   O                                                      
REMARK 620 2 HOH A 466   O   102.1                                              
REMARK 620 3 ILE A 205   O   109.4 122.0                                        
REMARK 620 4 LYS A 207   OXT 116.4  90.3 115.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CIT A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA A 302                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CIT B 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA B 302                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL B 303                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: MCSG-APC103406   RELATED DB: TARGETTRACK                 
DBREF  4H0C A    1   207  UNP    C6VYE5   C6VYE5_DYAFD     1    207             
DBREF  4H0C B    1   207  UNP    C6VYE5   C6VYE5_DYAFD     1    207             
SEQADV 4H0C SER A   -2  UNP  C6VYE5              EXPRESSION TAG                 
SEQADV 4H0C ASN A   -1  UNP  C6VYE5              EXPRESSION TAG                 
SEQADV 4H0C ALA A    0  UNP  C6VYE5              EXPRESSION TAG                 
SEQADV 4H0C SER B   -2  UNP  C6VYE5              EXPRESSION TAG                 
SEQADV 4H0C ASN B   -1  UNP  C6VYE5              EXPRESSION TAG                 
SEQADV 4H0C ALA B    0  UNP  C6VYE5              EXPRESSION TAG                 
SEQRES   1 A  210  SER ASN ALA MSE TYR THR HIS SER LYS GLN ILE ILE THR          
SEQRES   2 A  210  SER GLY VAL PRO VAL GLN ARG ALA LYS LYS ALA VAL VAL          
SEQRES   3 A  210  MSE LEU HIS GLY ARG GLY GLY THR ALA ALA ASP ILE ILE          
SEQRES   4 A  210  SER LEU GLN LYS VAL LEU LYS LEU ASP GLU MSE ALA ILE          
SEQRES   5 A  210  TYR ALA PRO GLN ALA THR ASN ASN SER TRP TYR PRO TYR          
SEQRES   6 A  210  SER PHE MSE ALA PRO VAL GLN GLN ASN GLN PRO ALA LEU          
SEQRES   7 A  210  ASP SER ALA LEU ALA LEU VAL GLY GLU VAL VAL ALA GLU          
SEQRES   8 A  210  ILE GLU ALA GLN GLY ILE PRO ALA GLU GLN ILE TYR PHE          
SEQRES   9 A  210  ALA GLY PHE SER GLN GLY ALA CYS LEU THR LEU GLU TYR          
SEQRES  10 A  210  THR THR ARG ASN ALA ARG LYS TYR GLY GLY ILE ILE ALA          
SEQRES  11 A  210  PHE THR GLY GLY LEU ILE GLY GLN GLU LEU ALA ILE GLY          
SEQRES  12 A  210  ASN TYR LYS GLY ASP PHE LYS GLN THR PRO VAL PHE ILE          
SEQRES  13 A  210  SER THR GLY ASN PRO ASP PRO HIS VAL PRO VAL SER ARG          
SEQRES  14 A  210  VAL GLN GLU SER VAL THR ILE LEU GLU ASP MSE ASN ALA          
SEQRES  15 A  210  ALA VAL SER GLN VAL VAL TYR PRO GLY ARG PRO HIS THR          
SEQRES  16 A  210  ILE SER GLY ASP GLU ILE GLN LEU VAL ASN ASN THR ILE          
SEQRES  17 A  210  LEU LYS                                                      
SEQRES   1 B  210  SER ASN ALA MSE TYR THR HIS SER LYS GLN ILE ILE THR          
SEQRES   2 B  210  SER GLY VAL PRO VAL GLN ARG ALA LYS LYS ALA VAL VAL          
SEQRES   3 B  210  MSE LEU HIS GLY ARG GLY GLY THR ALA ALA ASP ILE ILE          
SEQRES   4 B  210  SER LEU GLN LYS VAL LEU LYS LEU ASP GLU MSE ALA ILE          
SEQRES   5 B  210  TYR ALA PRO GLN ALA THR ASN ASN SER TRP TYR PRO TYR          
SEQRES   6 B  210  SER PHE MSE ALA PRO VAL GLN GLN ASN GLN PRO ALA LEU          
SEQRES   7 B  210  ASP SER ALA LEU ALA LEU VAL GLY GLU VAL VAL ALA GLU          
SEQRES   8 B  210  ILE GLU ALA GLN GLY ILE PRO ALA GLU GLN ILE TYR PHE          
SEQRES   9 B  210  ALA GLY PHE SER GLN GLY ALA CYS LEU THR LEU GLU TYR          
SEQRES  10 B  210  THR THR ARG ASN ALA ARG LYS TYR GLY GLY ILE ILE ALA          
SEQRES  11 B  210  PHE THR GLY GLY LEU ILE GLY GLN GLU LEU ALA ILE GLY          
SEQRES  12 B  210  ASN TYR LYS GLY ASP PHE LYS GLN THR PRO VAL PHE ILE          
SEQRES  13 B  210  SER THR GLY ASN PRO ASP PRO HIS VAL PRO VAL SER ARG          
SEQRES  14 B  210  VAL GLN GLU SER VAL THR ILE LEU GLU ASP MSE ASN ALA          
SEQRES  15 B  210  ALA VAL SER GLN VAL VAL TYR PRO GLY ARG PRO HIS THR          
SEQRES  16 B  210  ILE SER GLY ASP GLU ILE GLN LEU VAL ASN ASN THR ILE          
SEQRES  17 B  210  LEU LYS                                                      
MODRES 4H0C MSE A    1  MET  SELENOMETHIONINE                                   
MODRES 4H0C MSE A   24  MET  SELENOMETHIONINE                                   
MODRES 4H0C MSE A   47  MET  SELENOMETHIONINE                                   
MODRES 4H0C MSE A   65  MET  SELENOMETHIONINE                                   
MODRES 4H0C MSE A  177  MET  SELENOMETHIONINE                                   
MODRES 4H0C MSE B    1  MET  SELENOMETHIONINE                                   
MODRES 4H0C MSE B   24  MET  SELENOMETHIONINE                                   
MODRES 4H0C MSE B   47  MET  SELENOMETHIONINE                                   
MODRES 4H0C MSE B   65  MET  SELENOMETHIONINE                                   
MODRES 4H0C MSE B  177  MET  SELENOMETHIONINE                                   
HET    MSE  A   1       8                                                       
HET    MSE  A  24       8                                                       
HET    MSE  A  47       8                                                       
HET    MSE  A  65       8                                                       
HET    MSE  A 177       8                                                       
HET    MSE  B   1       8                                                       
HET    MSE  B  24       8                                                       
HET    MSE  B  47       8                                                       
HET    MSE  B  65       8                                                       
HET    MSE  B 177       8                                                       
HET    CIT  A 301      13                                                       
HET     NA  A 302       1                                                       
HET    CIT  B 301      13                                                       
HET     NA  B 302       1                                                       
HET    GOL  B 303       6                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
HETNAM     CIT CITRIC ACID                                                      
HETNAM      NA SODIUM ION                                                       
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   1  MSE    10(C5 H11 N O2 SE)                                           
FORMUL   3  CIT    2(C6 H8 O7)                                                  
FORMUL   4   NA    2(NA 1+)                                                     
FORMUL   7  GOL    C3 H8 O3                                                     
FORMUL   8  HOH   *249(H2 O)                                                    
HELIX    1   1 THR A   31  SER A   37  1                                   7    
HELIX    2   2 LEU A   38  VAL A   41  5                                   4    
HELIX    3   3 ALA A   54  SER A   58  5                                   5    
HELIX    4   4 PRO A   67  GLN A   72  5                                   6    
HELIX    5   5 PRO A   73  GLN A   92  1                                  20    
HELIX    6   6 PRO A   95  GLU A   97  5                                   3    
HELIX    7   7 SER A  105  ASN A  118  1                                  14    
HELIX    8   8 ALA A  138  TYR A  142  5                                   5    
HELIX    9   9 PRO A  163  MSE A  177  1                                  15    
HELIX   10  10 SER A  194  THR A  204  1                                  11    
HELIX   11  11 PRO B   14  ALA B   18  5                                   5    
HELIX   12  12 THR B   31  SER B   37  1                                   7    
HELIX   13  13 LEU B   38  VAL B   41  5                                   4    
HELIX   14  14 ALA B   54  SER B   58  5                                   5    
HELIX   15  15 PRO B   67  GLN B   72  5                                   6    
HELIX   16  16 PRO B   73  GLN B   92  1                                  20    
HELIX   17  17 PRO B   95  GLU B   97  5                                   3    
HELIX   18  18 SER B  105  ASN B  118  1                                  14    
HELIX   19  19 ALA B  138  TYR B  142  5                                   5    
HELIX   20  20 PRO B  163  MSE B  177  1                                  15    
HELIX   21  21 SER B  194  ASN B  203  1                                  10    
SHEET    1   A 7 ILE A   8  GLY A  12  0                                        
SHEET    2   A 7 MSE A  47  PRO A  52 -1  O  ALA A  51   N  ILE A   9           
SHEET    3   A 7 LYS A  20  LEU A  25  1  N  VAL A  22   O  TYR A  50           
SHEET    4   A 7 ILE A  99  PHE A 104  1  O  TYR A 100   N  ALA A  21           
SHEET    5   A 7 GLY A 124  PHE A 128  1  O  ILE A 126   N  PHE A 101           
SHEET    6   A 7 PRO A 150  ASN A 157  1  O  PHE A 152   N  ALA A 127           
SHEET    7   A 7 ALA A 180  PRO A 187  1  O  SER A 182   N  VAL A 151           
SHEET    1   B 7 ILE B   8  GLY B  12  0                                        
SHEET    2   B 7 MSE B  47  PRO B  52 -1  O  ALA B  51   N  ILE B   9           
SHEET    3   B 7 LYS B  20  LEU B  25  1  N  MSE B  24   O  TYR B  50           
SHEET    4   B 7 ILE B  99  PHE B 104  1  O  TYR B 100   N  ALA B  21           
SHEET    5   B 7 GLY B 124  PHE B 128  1  O  ILE B 126   N  PHE B 101           
SHEET    6   B 7 PRO B 150  ASN B 157  1  O  PHE B 152   N  ALA B 127           
SHEET    7   B 7 ALA B 180  PRO B 187  1  O  SER B 182   N  VAL B 151           
LINK         C   ALA A   0                 N   MSE A   1     1555   1555  1.34  
LINK         C   MSE A   1                 N   TYR A   2     1555   1555  1.33  
LINK         C   VAL A  23                 N   MSE A  24     1555   1555  1.34  
LINK         C   MSE A  24                 N   LEU A  25     1555   1555  1.33  
LINK         C   GLU A  46                 N   MSE A  47     1555   1555  1.33  
LINK         C   MSE A  47                 N   ALA A  48     1555   1555  1.33  
LINK         C   PHE A  64                 N   MSE A  65     1555   1555  1.34  
LINK         C   MSE A  65                 N   ALA A  66     1555   1555  1.33  
LINK         C   ASP A 176                 N   MSE A 177     1555   1555  1.33  
LINK         C   MSE A 177                 N   ASN A 178     1555   1555  1.34  
LINK         C   ALA B   0                 N   MSE B   1     1555   1555  1.33  
LINK         C   MSE B   1                 N   TYR B   2     1555   1555  1.33  
LINK         C   VAL B  23                 N   MSE B  24     1555   1555  1.33  
LINK         C   MSE B  24                 N   LEU B  25     1555   1555  1.33  
LINK         C  AGLU B  46                 N   MSE B  47     1555   1555  1.34  
LINK         C  BGLU B  46                 N   MSE B  47     1555   1555  1.33  
LINK         C   MSE B  47                 N   ALA B  48     1555   1555  1.33  
LINK         C   PHE B  64                 N   MSE B  65     1555   1555  1.34  
LINK         C   MSE B  65                 N   ALA B  66     1555   1555  1.34  
LINK         C   ASP B 176                 N   MSE B 177     1555   1555  1.34  
LINK         C   MSE B 177                 N   ASN B 178     1555   1555  1.34  
LINK         O   GLN B  39                NA    NA B 302     1555   1555  2.10  
LINK        NA    NA B 302                 O   HOH B 451     1555   1555  2.15  
LINK        NA    NA A 302                 O   HOH A 510     1555   1555  2.23  
LINK        NA    NA B 302                 O   HOH B 469     1555   1555  2.42  
LINK        NA    NA B 302                 O   HOH B 411     1555   1555  2.49  
LINK         O   LEU B  42                NA    NA B 302     1555   1555  2.52  
LINK        NA    NA A 302                 O   HOH A 466     1555   1555  2.58  
LINK         O   ILE A 205                NA    NA A 302     1555   1555  2.75  
LINK         OXT LYS A 207                NA    NA A 302     1555   1555  2.80  
CISPEP   1 GLN A   72    PRO A   73          0         7.84                     
CISPEP   2 ASN A  157    PRO A  158          0        -7.17                     
CISPEP   3 GLN B   72    PRO B   73          0         6.24                     
CISPEP   4 ASN B  157    PRO B  158          0        -3.39                     
SITE     1 AC1 15 ARG A  28  TYR A  60  SER A  63  PHE A  64                    
SITE     2 AC1 15 SER A 105  GLN A 106  CYS A 109  THR A 129                    
SITE     3 AC1 15 GLY A 130  HIS A 161  VAL A 162  HIS A 191                    
SITE     4 AC1 15 HOH A 403  GOL B 303  HOH B 471                               
SITE     1 AC2  6 TYR A 100  ILE A 205  LEU A 206  LYS A 207                    
SITE     2 AC2  6 HOH A 466  HOH A 510                                          
SITE     1 AC3 15 PRO A 160  ARG B  28  TYR B  60  SER B  63                    
SITE     2 AC3 15 PHE B  64  SER B 105  GLN B 106  CYS B 109                    
SITE     3 AC3 15 THR B 129  GLY B 130  HIS B 161  VAL B 162                    
SITE     4 AC3 15 HIS B 191  HOH B 462  HOH B 499                               
SITE     1 AC4  5 GLN B  39  LEU B  42  HOH B 411  HOH B 451                    
SITE     2 AC4  5 HOH B 469                                                     
SITE     1 AC5  7 ARG A  28  SER A  63  HIS A 161  CIT A 301                    
SITE     2 AC5  7 SER B  63  HOH B 419  HOH B 471                               
CRYST1   40.157   40.251   67.256  72.77  78.37  76.09 P 1           2          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.024902 -0.006168 -0.003644        0.00000                         
SCALE2      0.000000  0.025595 -0.006909        0.00000                         
SCALE3      0.000000  0.000000  0.015724        0.00000                         
TER    1629      LYS A 207                                                      
TER    3267      LYS B 207                                                      
MASTER      723    0   15   21   14    0   14    6 3457    2  145   34          
END                                                                             

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Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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