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Database: PDB
Entry: 4GQK
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HEADER    PROTEIN BINDING                         23-AUG-12   4GQK              
TITLE     STRUCTURE OF NATIVE VGRG1-ACD WITH ADP (NO CATIONS)                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: VGRG PROTEIN;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 717-1111;                                     
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE O1 BIOVAR EL TOR;               
SOURCE   3 ORGANISM_TAXID: 243277;                                              
SOURCE   4 STRAIN: N16961;                                                      
SOURCE   5 GENE: VC_1416, VGRG1;                                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PETG20A                                   
KEYWDS    ALPHA BETA, ACTIN CROSS-LINKING TOXIN, PROTEIN BINDING                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    V.S.NGUYEN,S.SPINELLI,E.DERREZ,E.DURAND,C.CAMBILLAU                   
REVDAT   2   24-JAN-18 4GQK    1       AUTHOR JRNL                              
REVDAT   1   25-SEP-13 4GQK    0                                                
JRNL        AUTH   V.S.NGUYEN,S.SPINELLI,E.DERREZ,E.DURAND,C.CAMBILLAU          
JRNL        TITL   STRUCTURE OF NATIVE VGRG1-ACD WITH ADP (NO CATIONS)          
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.36 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.2                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.36                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 46.01                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 26982                          
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)  : 0.190                          
REMARK   3   R VALUE            (WORKING SET)  : 0.189                          
REMARK   3   FREE R VALUE                      : 0.217                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.000                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1348                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 14                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.36                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.45                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.76                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2772                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2036                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2641                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2008                   
REMARK   3   BIN FREE R VALUE                        : 0.2666                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.73                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 131                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2757                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 37                                      
REMARK   3   SOLVENT ATOMS            : 412                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 34.65                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.26                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -2.06460                                             
REMARK   3    B22 (A**2) : -2.06460                                             
REMARK   3    B33 (A**2) : 4.12910                                              
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 COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.275               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.217               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.924                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.897                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2932   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 4003   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1013   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 84     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 434    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2932   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 393    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 3645   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.009                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.13                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.93                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 19.26                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 13                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|0 - A|17 }                                         
REMARK   3    ORIGIN FOR THE GROUP (A):   34.4925   89.4396   16.5335           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0135 T22:    0.0158                                    
REMARK   3     T33:   -0.0073 T12:   -0.0125                                    
REMARK   3     T13:    0.0319 T23:    0.0038                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.1789 L22:    0.2144                                    
REMARK   3     L33:    0.0270 L12:    0.2906                                    
REMARK   3     L13:    0.1210 L23:   -0.0872                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0005 S12:   -0.0024 S13:   -0.0136                     
REMARK   3     S21:    0.0043 S22:    0.0034 S23:   -0.0132                     
REMARK   3     S31:    0.0016 S32:    0.0004 S33:   -0.0040                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: { A|18 - A|53 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   46.1006   90.2197    6.1002           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0574 T22:    0.0677                                    
REMARK   3     T33:   -0.0325 T12:   -0.0210                                    
REMARK   3     T13:    0.0018 T23:   -0.0208                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.0508 L22:    0.0020                                    
REMARK   3     L33:    0.0038 L12:   -0.0901                                    
REMARK   3     L13:   -0.5312 L23:    0.0168                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0041 S12:    0.0282 S13:   -0.0271                     
REMARK   3     S21:    0.0200 S22:   -0.0001 S23:    0.0113                     
REMARK   3     S31:    0.0040 S32:   -0.0068 S33:   -0.0040                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: { A|54 - A|78 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   55.1120   88.2840   -7.2724           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0611 T22:    0.0823                                    
REMARK   3     T33:   -0.0239 T12:    0.0253                                    
REMARK   3     T13:   -0.0113 T23:   -0.0388                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.3389 L22:    0.0000                                    
REMARK   3     L33:    0.8333 L12:    0.3108                                    
REMARK   3     L13:    0.6033 L23:    0.3722                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0007 S12:    0.0153 S13:   -0.0186                     
REMARK   3     S21:   -0.0088 S22:    0.0017 S23:    0.0049                     
REMARK   3     S31:    0.0073 S32:    0.0035 S33:   -0.0025                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: { A|79 - A|116 }                                       
REMARK   3    ORIGIN FOR THE GROUP (A):   46.4772   98.8282   11.2597           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0510 T22:    0.0507                                    
REMARK   3     T33:   -0.0359 T12:   -0.0442                                    
REMARK   3     T13:    0.0026 T23:   -0.0301                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0127 L22:    0.2063                                    
REMARK   3     L33:    0.8756 L12:   -0.0738                                    
REMARK   3     L13:    1.0785 L23:    0.0331                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0000 S12:    0.0047 S13:    0.0118                     
REMARK   3     S21:    0.0284 S22:   -0.0151 S23:    0.0150                     
REMARK   3     S31:   -0.0016 S32:    0.0146 S33:    0.0151                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: { A|117 - A|143 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   54.2001   93.4819    9.3748           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0297 T22:    0.0687                                    
REMARK   3     T33:   -0.0460 T12:   -0.0209                                    
REMARK   3     T13:    0.0036 T23:   -0.0175                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0223 L22:    0.0000                                    
REMARK   3     L33:    0.0490 L12:    0.0337                                    
REMARK   3     L13:   -0.2046 L23:    0.3205                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0016 S12:   -0.0159 S13:   -0.0031                     
REMARK   3     S21:   -0.0042 S22:   -0.0057 S23:   -0.0212                     
REMARK   3     S31:    0.0033 S32:    0.0144 S33:    0.0041                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: { A|144 - A|170 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   40.7662   99.3512    2.7687           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0317 T22:    0.0098                                    
REMARK   3     T33:   -0.0239 T12:   -0.0247                                    
REMARK   3     T13:    0.0218 T23:    0.0193                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0958 L22:    0.1081                                    
REMARK   3     L33:    0.5874 L12:   -0.0911                                    
REMARK   3     L13:    0.4646 L23:   -0.0727                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0041 S12:    0.0231 S13:    0.0106                     
REMARK   3     S21:   -0.0150 S22:   -0.0204 S23:    0.0205                     
REMARK   3     S31:   -0.0157 S32:    0.0243 S33:    0.0164                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: { A|171 - A|206 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):    9.3419   91.5652   13.1418           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1050 T22:    0.0853                                    
REMARK   3     T33:    0.0050 T12:    0.0482                                    
REMARK   3     T13:   -0.0048 T23:   -0.0303                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.9108 L22:    0.0000                                    
REMARK   3     L33:    0.4783 L12:   -0.8196                                    
REMARK   3     L13:    0.1283 L23:    0.2699                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0037 S12:   -0.0201 S13:    0.0114                     
REMARK   3     S21:   -0.0050 S22:    0.0057 S23:    0.0054                     
REMARK   3     S31:   -0.0229 S32:   -0.0327 S33:   -0.0094                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: { A|207 - A|236 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   12.4343   85.9658    3.9637           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0729 T22:    0.0569                                    
REMARK   3     T33:    0.0010 T12:    0.0083                                    
REMARK   3     T13:   -0.0285 T23:    0.0111                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0721 L22:    0.0262                                    
REMARK   3     L33:    0.0936 L12:    0.1419                                    
REMARK   3     L13:    0.6144 L23:   -0.6236                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0050 S12:   -0.0400 S13:    0.0111                     
REMARK   3     S21:   -0.0352 S22:   -0.0108 S23:   -0.0103                     
REMARK   3     S31:    0.0006 S32:   -0.0141 S33:    0.0058                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: { A|237 - A|269 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   20.7103   85.8893   -7.2540           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0111 T22:    0.0317                                    
REMARK   3     T33:   -0.0374 T12:   -0.0344                                    
REMARK   3     T13:   -0.0130 T23:    0.0147                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.5810 L22:    0.0000                                    
REMARK   3     L33:    1.1239 L12:    0.4680                                    
REMARK   3     L13:   -0.9729 L23:   -0.8523                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0131 S12:    0.0124 S13:    0.0087                     
REMARK   3     S21:   -0.0044 S22:    0.0188 S23:   -0.0133                     
REMARK   3     S31:    0.0030 S32:   -0.0057 S33:   -0.0057                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: { A|270 - A|319 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   11.9171   78.4147    4.4089           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1043 T22:    0.0748                                    
REMARK   3     T33:    0.0270 T12:   -0.0372                                    
REMARK   3     T13:   -0.0354 T23:    0.0222                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.1439 L22:    0.0000                                    
REMARK   3     L33:    0.5660 L12:   -0.1165                                    
REMARK   3     L13:   -0.1611 L23:   -0.6435                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0025 S12:   -0.0094 S13:   -0.0442                     
REMARK   3     S21:   -0.0117 S22:   -0.0053 S23:    0.0071                     
REMARK   3     S31:    0.0365 S32:   -0.0299 S33:    0.0028                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: { A|320 - A|343 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   26.2788   86.7137   15.6763           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0219 T22:    0.0316                                    
REMARK   3     T33:   -0.0213 T12:    0.0033                                    
REMARK   3     T13:   -0.0106 T23:    0.0293                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.3346 L22:    0.3017                                    
REMARK   3     L33:    0.3517 L12:    0.5954                                    
REMARK   3     L13:    0.9273 L23:    0.6769                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0011 S12:   -0.0022 S13:   -0.0059                     
REMARK   3     S21:    0.0015 S22:   -0.0054 S23:    0.0007                     
REMARK   3     S31:   -0.0111 S32:   -0.0055 S33:    0.0043                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: { A|344 - A|355 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   32.7739  105.3520   10.6313           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0092 T22:   -0.0033                                    
REMARK   3     T33:    0.0096 T12:   -0.0075                                    
REMARK   3     T13:    0.0161 T23:   -0.0076                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0000 L22:    0.1722                                    
REMARK   3     L33:    0.0820 L12:   -0.0071                                    
REMARK   3     L13:    0.0552 L23:    0.1001                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0000 S12:    0.0009 S13:    0.0042                     
REMARK   3     S21:   -0.0040 S22:   -0.0022 S23:   -0.0020                     
REMARK   3     S31:   -0.0114 S32:    0.0044 S33:    0.0022                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: { A|401 - A|401 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   33.2747   88.9932   10.1456           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0086 T22:    0.0003                                    
REMARK   3     T33:   -0.0062 T12:   -0.0122                                    
REMARK   3     T13:   -0.0087 T23:   -0.0036                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0027 L22:    0.0000                                    
REMARK   3     L33:    0.0039 L12:    0.0374                                    
REMARK   3     L13:    0.0073 L23:    0.0167                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0004 S12:   -0.0009 S13:    0.0001                     
REMARK   3     S21:   -0.0022 S22:   -0.0007 S23:   -0.0014                     
REMARK   3     S31:    0.0003 S32:    0.0003 S33:    0.0003                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4GQK 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 DEPOSITION ID IS D_1000074513.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-AUG-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.3                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : BRUKER AXS MICROSTAR               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : MIRRORS                            
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 27021                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.360                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY                : 4.800                              
REMARK 200  R MERGE                    (I) : 0.07400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 20.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.36                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.42                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.80                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.34000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 5.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 4DTD                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 66.12                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.63                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: MIXING 300 NL OF PROTEIN AT 13MG/ML      
REMARK 280  WITH 100 NL OF 2.4 M AMSO4, 0.1 M BI-TRIS, PH 6.3, VAPOR            
REMARK 280  DIFFUSION, SITTING DROP, TEMPERATURE 293K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 2 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y,X,Z+3/4                                              
REMARK 290       4555   Y,-X,Z+1/4                                              
REMARK 290       5555   -X,Y,-Z                                                 
REMARK 290       6555   X,-Y,-Z+1/2                                             
REMARK 290       7555   Y,X,-Z+1/4                                              
REMARK 290       8555   -Y,-X,-Z+3/4                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       38.29500            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       57.44250            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       19.14750            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       38.29500            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       19.14750            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       57.44250            
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 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 4560 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 30820 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -50.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2  0.000000 -1.000000  0.000000      128.71000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000      128.71000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      -19.14750            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A   -11                                                      
REMARK 465     ALA A   -10                                                      
REMARK 465     GLN A    -9                                                      
REMARK 465     PRO A    -8                                                      
REMARK 465     ASN A    -7                                                      
REMARK 465     LEU A    -6                                                      
REMARK 465     GLY A    -5                                                      
REMARK 465     ARG A    -4                                                      
REMARK 465     SER A    -3                                                      
REMARK 465     THR A    -2                                                      
REMARK 465     LYS A    -1                                                      
REMARK 465     SER A   356                                                      
REMARK 465     THR A   357                                                      
REMARK 465     THR A   358                                                      
REMARK 465     LYS A   359                                                      
REMARK 465     SER A   360                                                      
REMARK 465     GLU A   361                                                      
REMARK 465     VAL A   362                                                      
REMARK 465     LYS A   363                                                      
REMARK 465     LEU A   364                                                      
REMARK 465     LEU A   365                                                      
REMARK 465     ASP A   366                                                      
REMARK 465     GLN A   367                                                      
REMARK 465     PHE A   368                                                      
REMARK 465     ASP A   369                                                      
REMARK 465     PRO A   370                                                      
REMARK 465     MET A   371                                                      
REMARK 465     LYS A   372                                                      
REMARK 465     ARG A   373                                                      
REMARK 465     LYS A   374                                                      
REMARK 465     THR A   375                                                      
REMARK 465     VAL A   376                                                      
REMARK 465     ILE A   377                                                      
REMARK 465     GLN A   378                                                      
REMARK 465     GLN A   379                                                      
REMARK 465     VAL A   380                                                      
REMARK 465     GLU A   381                                                      
REMARK 465     SER A   382                                                      
REMARK 465     LEU A   383                                                      
REMARK 465     VAL A   384                                                      
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     GLU A 355    CB   CG   CD   OE1  OE2                             
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   OD1  ASN A    17     CE   MET A   156              2.14            
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    LYS A  10     -155.68   -138.64                                   
REMARK 500    ASP A  51      -90.41   -120.66                                   
REMARK 500    PRO A 120       99.81    -69.58                                   
REMARK 500    ASN A 238     -118.19     51.92                                   
REMARK 500    ASN A 238     -118.19     57.03                                   
REMARK 500    GLU A 264      -58.54     71.08                                   
REMARK 500    ALA A 317       70.64   -155.13                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ADP A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 403                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4DTD   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4DTF   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4DTH   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4DTL   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4E1C   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4E1D   RELATED DB: PDB                                   
DBREF  4GQK A  -10   384  UNP    Q9KS45   Q9KS45_VIBCH   717   1111             
SEQADV 4GQK GLY A  -11  UNP  Q9KS45              EXPRESSION TAG                 
SEQRES   1 A  396  GLY ALA GLN PRO ASN LEU GLY ARG SER THR LYS ALA THR          
SEQRES   2 A  396  PRO ASP PHE PRO THR HIS PHE PRO LYS SER SER ILE GLY          
SEQRES   3 A  396  ILE GLU ASN GLU LEU ALA GLY LEU VAL VAL ALA MET PRO          
SEQRES   4 A  396  ALA ASN SER ALA GLN LYS PHE GLY TYR VAL LYS SER ALA          
SEQRES   5 A  396  GLN GLY ASP ALA LEU PHE MET LEU THR LYS ASP MET ASN          
SEQRES   6 A  396  GLN GLY SER TYR GLN ARG PRO PRO SER LEU GLN ASP GLY          
SEQRES   7 A  396  LYS ASN TYR GLN ASN TRP GLN THR HIS THR VAL GLU LEU          
SEQRES   8 A  396  VAL SER TYR PRO CYS GLU MET ASP ASP LYS ALA ALA VAL          
SEQRES   9 A  396  GLU THR ARG LYS GLN ALA MET LEU TRP LEU ALA THR HIS          
SEQRES  10 A  396  PHE THR THR HIS ILE ASP GLN SER ASN HIS GLN PRO LEU          
SEQRES  11 A  396  ALA PRO ILE GLN SER GLU ASP GLY ARG PHE VAL ILE GLU          
SEQRES  12 A  396  ILE THR ASN ALA LYS HIS VAL ILE ALA ALA GLY ASN GLY          
SEQRES  13 A  396  ILE SER ALA GLU SER GLN GLY GLN THR ILE THR MET THR          
SEQRES  14 A  396  PRO SER GLY GLN GLN ALA THR VAL GLY VAL ALA ALA LYS          
SEQRES  15 A  396  GLY PHE GLY THR SER ALA THR PRO GLU LEU ARG LEU LEU          
SEQRES  16 A  396  GLU SER ALA PRO TRP TYR GLN LYS SER LEU LYS SER GLN          
SEQRES  17 A  396  PHE ALA SER LEU THR SER ALA GLU ASN LEU ASP ASP LYS          
SEQRES  18 A  396  GLU LEU ALA ALA ASN VAL PHE ALA TYR LEU THR SER ILE          
SEQRES  19 A  396  TYR LEU LYS THR ALA GLU LEU ALA LYS LYS PHE GLY ILE          
SEQRES  20 A  396  TYR ILE ASN GLU TRP ASP PRO MET SER GLU GLN ILE THR          
SEQRES  21 A  396  PRO ASN ALA ASN GLY LEU THR ASP PRO LYS VAL LYS ASN          
SEQRES  22 A  396  ALA TRP GLU ILE LEU PRO ARG THR LYS PRO SER LYS ILE          
SEQRES  23 A  396  VAL GLU ILE LEU SER LYS SER ASP ALA LYS ALA VAL MET          
SEQRES  24 A  396  LYS HIS ILE LYS PRO GLN LEU GLN SER ARG TYR SER GLU          
SEQRES  25 A  396  SER LEU SER LYS ASN VAL PHE GLN TYR PHE GLN ASP GLY          
SEQRES  26 A  396  GLY GLU VAL ALA GLY HIS GLY ILE ASN ASN ALA THR VAL          
SEQRES  27 A  396  GLY ASP LYS HIS SER PRO GLU LEU ALA ILE LEU PHE GLU          
SEQRES  28 A  396  PHE ARG THR VAL PRO ASN GLU LEU GLN SER TYR LEU PRO          
SEQRES  29 A  396  LYS THR GLU SER THR THR LYS SER GLU VAL LYS LEU LEU          
SEQRES  30 A  396  ASP GLN PHE ASP PRO MET LYS ARG LYS THR VAL ILE GLN          
SEQRES  31 A  396  GLN VAL GLU SER LEU VAL                                      
HET    ADP  A 401      27                                                       
HET    SO4  A 402       5                                                       
HET    SO4  A 403       5                                                       
HETNAM     ADP ADENOSINE-5'-DIPHOSPHATE                                         
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  ADP    C10 H15 N5 O10 P2                                            
FORMUL   3  SO4    2(O4 S 2-)                                                   
FORMUL   5  HOH   *412(H2 O)                                                    
HELIX    1   1 PRO A   60  GLN A   64  5                                   5    
HELIX    2   2 ASP A   88  SER A  113  1                                  26    
HELIX    3   3 LYS A  170  PHE A  172  5                                   3    
HELIX    4   4 THR A  177  SER A  185  1                                   9    
HELIX    5   5 SER A  192  THR A  201  1                                  10    
HELIX    6   6 ASP A  208  GLY A  234  1                                  27    
HELIX    7   7 ASP A  241  GLN A  246  5                                   6    
HELIX    8   8 ASP A  256  GLU A  264  1                                   9    
HELIX    9   9 LYS A  270  LEU A  278  5                                   9    
HELIX   10  10 SER A  279  HIS A  289  1                                  11    
HELIX   11  11 HIS A  289  SER A  296  1                                   8    
HELIX   12  12 SER A  299  ASP A  312  1                                  14    
HELIX   13  13 PRO A  344  LEU A  351  5                                   8    
SITE     1 AC1 12 SER A  12  GLY A  14  ILE A  15  GLU A  16                    
SITE     2 AC1 12 VAL A  80  SER A  81  PRO A  83  THR A 164                    
SITE     3 AC1 12 LEU A 337  HOH A 579  HOH A 835  HOH A 847                    
SITE     1 AC2  4 LYS A 260  ARG A 341  HOH A 618  HOH A 900                    
SITE     1 AC3  5 THR A 104  THR A 108  HOH A 509  HOH A 690                    
SITE     2 AC3  5 HOH A 887                                                     
CRYST1  128.710  128.710   76.590  90.00  90.00  90.00 P 43 2 2      8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.007769  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007769  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013057        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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