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Database: PDB
Entry: 4DTH
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HEADER    TOXIN                                   21-FEB-12   4DTH              
TITLE     STRUCTURE OF A VGRG VIBRIO CHOLERAE TOXIN ACD DOMAIN IN COMPLEX WITH  
TITLE    2 ATP AND MG++                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: VGRG PROTEIN;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 716-1111;                                     
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE;                                
SOURCE   3 ORGANISM_TAXID: 666;                                                 
SOURCE   4 STRAIN: O395;                                                        
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: PETG-20A                                  
KEYWDS    ALPHA-BETA PROTEIN, ACTIN CROSS-LINKING TOXIN, G-ACTIN, TOXIN         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.DURAND,G.AUDOLY,E.DERREZ,S.SPINELLI,M.ORTIZ-LOMBARDIA,E.CASCALES,   
AUTHOR   2 D.RAOULT,C.CAMBILLAU                                                 
REVDAT   1   29-AUG-12 4DTH    0                                                
JRNL        AUTH   E.DURAND,G.AUDOLY,E.DERREZ,S.SPINELLI,M.ORTIZ-LOMBARDIA,     
JRNL        AUTH 2 E.CASCALES,D.RAOULT,C.CAMBILLAU                              
JRNL        TITL   STRUCTURE OF A VGRG VIBRIO CHOLERAE TOXIN ACD DOMAIN IN      
JRNL        TITL 2 COMPLEX WITH ATP AND MG++                                    
JRNL        REF    J.BIOL.CHEM.                               2012              
JRNL        REFN                   ESSN 1083-351X                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.78 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) : 1.78                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 46.06                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 62135                          
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)  : 0.181                          
REMARK   3   R VALUE            (WORKING SET)  : 0.181                          
REMARK   3   FREE R VALUE                      : 0.192                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 3.030                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1883                           
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               : 20                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.78                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.83                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.94                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 4531                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2165                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 4400                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2155                   
REMARK   3   BIN FREE R VALUE                        : 0.2467                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 2.89                     
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          : 64                                      
REMARK   3   SOLVENT ATOMS            : 568                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 27.67                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 32.84                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -3.30020                                             
REMARK   3    B22 (A**2) : -3.30020                                             
REMARK   3    B33 (A**2) : 6.60030                                              
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) : 0.22                
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) : 0.09                
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      : 0.949                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.943                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2949   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 4027   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1017   ; 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 : 2949   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : 0      ; 5.000  ; SEMIHARMONIC        
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   : 3898   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.009                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.01                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.19                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 18.47                    
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):   34.4906   89.2502   16.6126           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0318 T22:    0.0514                                    
REMARK   3     T33:   -0.0158 T12:   -0.0289                                    
REMARK   3     T13:    0.0366 T23:    0.0141                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.3434 L22:    0.0000                                    
REMARK   3     L33:    0.0369 L12:    0.2751                                    
REMARK   3     L13:    0.2338 L23:   -0.2613                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0028 S12:   -0.0032 S13:   -0.0033                     
REMARK   3     S21:    0.0101 S22:   -0.0012 S23:   -0.0100                     
REMARK   3     S31:    0.0107 S32:   -0.0082 S33:   -0.0016                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: A 18 A 53                                              
REMARK   3    ORIGIN FOR THE GROUP (A):   46.0848   90.0388    6.2749           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0476 T22:    0.0540                                    
REMARK   3     T33:   -0.0158 T12:   -0.0141                                    
REMARK   3     T13:    0.0101 T23:    0.0120                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.4307 L22:    0.0000                                    
REMARK   3     L33:    0.0344 L12:   -0.0632                                    
REMARK   3     L13:   -0.4570 L23:    0.0843                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0055 S12:   -0.0079 S13:   -0.0310                     
REMARK   3     S21:    0.0037 S22:   -0.0075 S23:    0.0070                     
REMARK   3     S31:    0.0088 S32:   -0.0060 S33:    0.0020                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: A 54 A 78                                              
REMARK   3    ORIGIN FOR THE GROUP (A):   55.0496   88.1179   -7.1972           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0551 T22:    0.0621                                    
REMARK   3     T33:   -0.0039 T12:    0.0108                                    
REMARK   3     T13:    0.0043 T23:   -0.0474                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.2853 L22:    0.1653                                    
REMARK   3     L33:    0.7117 L12:    0.1439                                    
REMARK   3     L13:    0.1540 L23:    0.2035                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0017 S12:    0.0107 S13:   -0.0126                     
REMARK   3     S21:   -0.0021 S22:    0.0088 S23:    0.0032                     
REMARK   3     S31:    0.0059 S32:    0.0033 S33:   -0.0105                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: A 79 A 116                                             
REMARK   3    ORIGIN FOR THE GROUP (A):   46.4952   98.6218   11.3384           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0559 T22:    0.0585                                    
REMARK   3     T33:   -0.0246 T12:   -0.0342                                    
REMARK   3     T13:    0.0085 T23:    0.0026                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.4576 L22:    0.3468                                    
REMARK   3     L33:    0.6675 L12:   -0.0731                                    
REMARK   3     L13:    0.5532 L23:    0.0816                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0016 S12:   -0.0194 S13:    0.0175                     
REMARK   3     S21:    0.0260 S22:   -0.0193 S23:   -0.0081                     
REMARK   3     S31:   -0.0011 S32:   -0.0152 S33:    0.0209                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: A 117 A 143                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   54.1452   93.2795    9.4957           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0393 T22:    0.0663                                    
REMARK   3     T33:   -0.0263 T12:   -0.0047                                    
REMARK   3     T13:   -0.0008 T23:    0.0021                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0195 L22:    0.0050                                    
REMARK   3     L33:    0.0423 L12:   -0.0446                                    
REMARK   3     L13:   -0.1082 L23:    0.2511                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0017 S12:   -0.0172 S13:   -0.0056                     
REMARK   3     S21:    0.0029 S22:   -0.0088 S23:    0.0051                     
REMARK   3     S31:    0.0008 S32:    0.0094 S33:    0.0070                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: A 144 A 170                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   40.7390   99.1438    2.8176           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0364 T22:    0.0265                                    
REMARK   3     T33:   -0.0143 T12:   -0.0135                                    
REMARK   3     T13:    0.0236 T23:    0.0083                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.2386 L22:    0.1655                                    
REMARK   3     L33:    0.4726 L12:    0.0805                                    
REMARK   3     L13:    0.4561 L23:    0.0032                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0026 S12:   -0.0013 S13:    0.0133                     
REMARK   3     S21:    0.0033 S22:   -0.0040 S23:    0.0130                     
REMARK   3     S31:   -0.0222 S32:   -0.0002 S33:    0.0066                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: A 171 A 206                                            
REMARK   3    ORIGIN FOR THE GROUP (A):    9.2941   91.3463   13.2065           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1037 T22:    0.1041                                    
REMARK   3     T33:   -0.0064 T12:    0.0340                                    
REMARK   3     T13:    0.0144 T23:   -0.0494                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.6619 L22:    0.0000                                    
REMARK   3     L33:    0.5709 L12:   -0.2402                                    
REMARK   3     L13:   -0.4452 L23:    0.1736                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0026 S12:   -0.0171 S13:    0.0062                     
REMARK   3     S21:    0.0146 S22:    0.0041 S23:    0.0068                     
REMARK   3     S31:   -0.0126 S32:   -0.0109 S33:   -0.0067                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: A 207 A 236                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   12.4183   85.7524    4.0131           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1023 T22:    0.0859                                    
REMARK   3     T33:    0.0060 T12:    0.0107                                    
REMARK   3     T13:    0.0015 T23:   -0.0035                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.9805 L22:    0.2085                                    
REMARK   3     L33:    0.0965 L12:    0.3310                                    
REMARK   3     L13:    0.2720 L23:   -0.0975                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0019 S12:   -0.0464 S13:    0.0056                     
REMARK   3     S21:   -0.0222 S22:   -0.0031 S23:    0.0034                     
REMARK   3     S31:    0.0002 S32:   -0.0210 S33:    0.0013                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: A 237 A 269                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   20.7441   85.7852   -7.2003           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0488 T22:    0.0647                                    
REMARK   3     T33:   -0.0238 T12:    0.0069                                    
REMARK   3     T13:   -0.0161 T23:    0.0253                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.8433 L22:    0.0183                                    
REMARK   3     L33:    0.4801 L12:    0.1717                                    
REMARK   3     L13:   -0.7486 L23:   -0.1996                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0108 S12:    0.0030 S13:    0.0062                     
REMARK   3     S21:   -0.0217 S22:    0.0128 S23:   -0.0071                     
REMARK   3     S31:    0.0217 S32:    0.0013 S33:   -0.0020                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: A 270 A 319                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   11.9414   78.2093    4.3797           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1185 T22:    0.1003                                    
REMARK   3     T33:    0.0135 T12:   -0.0197                                    
REMARK   3     T13:   -0.0171 T23:    0.0175                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0616 L22:    0.0000                                    
REMARK   3     L33:    0.8260 L12:   -0.3286                                    
REMARK   3     L13:   -0.3411 L23:   -0.1651                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0070 S12:   -0.0144 S13:   -0.0462                     
REMARK   3     S21:    0.0069 S22:   -0.0143 S23:   -0.0036                     
REMARK   3     S31:    0.0296 S32:   -0.0236 S33:    0.0073                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: A 320 A 343                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   26.2310   86.5707   15.7554           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0409 T22:    0.0731                                    
REMARK   3     T33:   -0.0301 T12:   -0.0194                                    
REMARK   3     T13:   -0.0140 T23:    0.0272                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.4887 L22:    0.0833                                    
REMARK   3     L33:    0.1142 L12:    0.1110                                    
REMARK   3     L13:    0.3150 L23:   -0.1151                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0068 S12:   -0.0006 S13:   -0.0016                     
REMARK   3     S21:    0.0135 S22:   -0.0028 S23:   -0.0066                     
REMARK   3     S31:    0.0061 S32:   -0.0074 S33:   -0.0040                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: A 344 A 355                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   32.7734  105.1590   10.6926           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0107 T22:    0.0183                                    
REMARK   3     T33:    0.0008 T12:   -0.0007                                    
REMARK   3     T13:    0.0243 T23:   -0.0172                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0187 L22:    0.0997                                    
REMARK   3     L33:    0.0816 L12:   -0.0269                                    
REMARK   3     L13:   -0.0124 L23:    0.1705                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0004 S12:   -0.0036 S13:    0.0030                     
REMARK   3     S21:   -0.0037 S22:   -0.0016 S23:    0.0031                     
REMARK   3     S31:   -0.0073 S32:   -0.0019 S33:    0.0020                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: A 401 A 401                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   32.9500   88.2508    9.2754           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0085 T22:    0.0064                                    
REMARK   3     T33:   -0.0033 T12:   -0.0066                                    
REMARK   3     T13:   -0.0032 T23:    0.0021                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0268 L22:    0.0000                                    
REMARK   3     L33:    0.0000 L12:    0.0337                                    
REMARK   3     L13:    0.0111 L23:    0.0285                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0004 S12:   -0.0021 S13:   -0.0012                     
REMARK   3     S21:   -0.0023 S22:   -0.0007 S23:   -0.0007                     
REMARK   3     S31:    0.0013 S32:   -0.0001 S33:    0.0002                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4DTH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-FEB-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB070761.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 04-FEB-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) : Y                                  
REMARK 200  RADIATION SOURCE               : SOLEIL                             
REMARK 200  BEAMLINE                       : PROXIMA 1                          
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97918                            
REMARK 200  MONOCHROMATOR                  : KIRKPATRICK-BAEZ PAIR OF BI-       
REMARK 200                                   MORPH MIRRORS PLUS CHANNEL CUT     
REMARK 200                                   CRYOGENICALLY COOLED               
REMARK 200                                   MONOCHROMATOR CRYSTAL              
REMARK 200  OPTICS                         : KIRKPATRICK-BAEZ PAIR OF BI-       
REMARK 200                                   MORPH MIRRORS PLUS CHANNEL CUT     
REMARK 200                                   CRYOGENICALLY COOLED               
REMARK 200                                   MONOCHROMATOR CRYSTAL              
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 62298                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.780                              
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     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 6.400                              
REMARK 200  R MERGE                    (I) : 0.04100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 26.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.78                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.82                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.51400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.600                              
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: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 66.21                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.64                     
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       38.41000            
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       57.61500            
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       19.20500            
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       38.41000            
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       19.20500            
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       57.61500            
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: 7460 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 29810 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -188.0 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      128.68000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000      128.68000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      -19.20500            
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     ASN 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: 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     -147.61   -136.18                                   
REMARK 500    ASP A  51      -91.61   -128.07                                   
REMARK 500    ASN A 238     -116.86     54.99                                   
REMARK 500    GLU A 264      -59.82     73.25                                   
REMARK 500    ALA A 317       70.28   -153.52                                   
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 844        DISTANCE =  7.49 ANGSTROMS                       
REMARK 525    HOH A 851        DISTANCE =  5.81 ANGSTROMS                       
REMARK 525    HOH A 859        DISTANCE =  6.32 ANGSTROMS                       
REMARK 525    HOH A 871        DISTANCE =  5.59 ANGSTROMS                       
REMARK 525    HOH A 899        DISTANCE =  5.18 ANGSTROMS                       
REMARK 525    HOH A 948        DISTANCE =  6.31 ANGSTROMS                       
REMARK 525    HOH A1022        DISTANCE =  7.29 ANGSTROMS                       
REMARK 525    HOH A1026        DISTANCE =  6.23 ANGSTROMS                       
REMARK 525    HOH A1036        DISTANCE =  5.98 ANGSTROMS                       
REMARK 525    HOH A1039        DISTANCE =  5.12 ANGSTROMS                       
REMARK 525    HOH A1042        DISTANCE =  5.03 ANGSTROMS                       
REMARK 525    HOH A1043        DISTANCE =  7.45 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                              MG A 403  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLN A 162   OE1                                                    
REMARK 620 2 GLU A 339   OE2 104.1                                              
REMARK 620 3 GLU A  16   OE1  90.9  99.1                                        
REMARK 620 4 HOH A1044   O   131.7 107.0 119.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 404  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A  16   OE2                                                    
REMARK 620 2 GLU A  78   OE1 103.6                                              
REMARK 620 3 HOH A 985   O    98.0  91.1                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ATP A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 403                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 404                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 405                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 406                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 407                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 408                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 409                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4DTD   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF A VGRG VIBRIO CHOLERAE TOXIN ACD DOMAIN NATIVE          
REMARK 900 SE                                                                   
REMARK 900 RELATED ID: 4DTF   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF A VGRG VIBRIO CHOLERAE TOXIN ACD DOMAIN IN              
REMARK 900 COMPLEX WITH AMP-PNP AND MG++                                        
REMARK 900 RELATED ID: 4DTL   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4DTQ   RELATED DB: PDB                                   
DBREF  4DTH A  -11   384  UNP    Q9KS45   Q9KS45_VIBCH   716   1111             
SEQRES   1 A  396  ASN 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    ATP  A 401      31                                                       
HET    GOL  A 402       6                                                       
HET     MG  A 403       1                                                       
HET     MG  A 404       1                                                       
HET    SO4  A 405       5                                                       
HET    SO4  A 406       5                                                       
HET    SO4  A 407       5                                                       
HET    SO4  A 408       5                                                       
HET    SO4  A 409       5                                                       
HETNAM     ATP ADENOSINE-5'-TRIPHOSPHATE                                        
HETNAM     GOL GLYCEROL                                                         
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     SO4 SULFATE ION                                                      
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  ATP    C10 H16 N5 O13 P3                                            
FORMUL   3  GOL    C3 H8 O3                                                     
FORMUL   4   MG    2(MG 2+)                                                     
FORMUL   6  SO4    5(O4 S 2-)                                                   
FORMUL  11  HOH   *568(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 THR A  157  SER A  159  5                                   3    
HELIX    4   4 LYS A  170  PHE A  172  5                                   3    
HELIX    5   5 THR A  177  SER A  185  1                                   9    
HELIX    6   6 SER A  192  THR A  201  1                                  10    
HELIX    7   7 ASP A  208  GLY A  234  1                                  27    
HELIX    8   8 ASP A  241  GLN A  246  5                                   6    
HELIX    9   9 ASP A  256  GLU A  264  1                                   9    
HELIX   10  10 LYS A  270  LEU A  278  5                                   9    
HELIX   11  11 SER A  279  SER A  296  1                                  18    
HELIX   12  12 SER A  299  ASP A  312  1                                  14    
HELIX   13  13 PRO A  344  LEU A  351  5                                   8    
SHEET    1   A10 VAL A 138  ALA A 141  0                                        
SHEET    2   A10 LEU A  22  MET A  26 -1  N  VAL A  23   O  ALA A 140           
SHEET    3   A10 GLN A  73  SER A  81 -1  O  GLN A  73   N  MET A  26           
SHEET    4   A10 ALA A  44  SER A  56 -1  N  GLY A  55   O  THR A  74           
SHEET    5   A10 LYS A  33  SER A  39 -1  N  GLY A  35   O  LEU A  48           
SHEET    6   A10 PHE A 128  ILE A 132 -1  O  GLU A 131   N  TYR A  36           
SHEET    7   A10 HIS A   7  PHE A   8  0                                        
SHEET    8   A10 THR A 325  ASP A 328  1  O  THR A 325   N  PHE A   8           
SHEET    9   A10 SER A 331  PHE A 340 -1  O  GLU A 333   N  VAL A 326           
SHEET   10   A10 ILE A 265  PRO A 267 -1  N  LEU A 266   O  GLU A 339           
SHEET    1   B 3 GLN A 161  ALA A 168  0                                        
SHEET    2   B 3 SER A  12  GLU A  18 -1  N  GLY A  14   O  THR A 164           
SHEET    3   B 3 CYS A  84  GLU A  85 -1  O  CYS A  84   N  ILE A  13           
LINK         OE1 GLN A 162                MG    MG A 403     1555   1555  2.50  
LINK         OE2 GLU A  16                MG    MG A 404     1555   1555  2.57  
LINK         OE2 GLU A 339                MG    MG A 403     1555   1555  2.65  
LINK         OE1 GLU A  16                MG    MG A 403     1555   1555  2.86  
LINK         OE1 GLU A  78                MG    MG A 404     1555   1555  2.91  
LINK        MG    MG A 403                 O   HOH A1044     1555   1555  2.95  
LINK        MG    MG A 404                 O   HOH A 985     1555   1555  2.99  
SITE     1 AC1 24 PHE A   4  SER A  12  GLY A  14  ILE A  15                    
SITE     2 AC1 24 GLU A  16  VAL A  80  SER A  81  PRO A  83                    
SITE     3 AC1 24 THR A 164  LYS A 260  ARG A 268  HIS A 319                    
SITE     4 AC1 24 ILE A 321  LEU A 337  GLU A 339   MG A 404                    
SITE     5 AC1 24 HOH A 525  HOH A 537  HOH A 593  HOH A 660                    
SITE     6 AC1 24 HOH A 823  HOH A 985  HOH A 993  HOH A 998                    
SITE     1 AC2  7 GLN A  32  LYS A  50  GLY A  55  SER A  56                    
SITE     2 AC2  7 HIS A  75  HOH A 628  HOH A 956                               
SITE     1 AC3  4 GLU A  16  GLN A 162  GLU A 339  HOH A1044                    
SITE     1 AC4  5 GLU A  16  GLU A  78  VAL A  80  ATP A 401                    
SITE     2 AC4  5 HOH A 985                                                     
SITE     1 AC5  8 MET A  52  PRO A 257  LYS A 260  ARG A 341                    
SITE     2 AC5  8 HOH A 706  HOH A 717  HOH A 977  HOH A1044                    
SITE     1 AC6 10 ALA A 141  GLY A 142  ASN A 143  GLY A 144                    
SITE     2 AC6 10 ILE A 145  SER A 146  HOH A 565  HOH A 682                    
SITE     3 AC6 10 HOH A 762  HOH A 833                                          
SITE     1 AC7  6 TRP A 101  HIS A 105  ILE A 121  GLU A 124                    
SITE     2 AC7  6 HOH A 966  HOH A 967                                          
SITE     1 AC8  6 THR A 157  PRO A 158  SER A 159  HOH A 759                    
SITE     2 AC8  6 HOH A 952  HOH A 992                                          
SITE     1 AC9  6 GLU A 228  LYS A 231  TYR A 298  HOH A 576                    
SITE     2 AC9  6 HOH A 796  HOH A1067                                          
CRYST1  128.680  128.680   76.820  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      0.007771  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007771  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013017        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system