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Database: PDB
Entry: 4DTL
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HEADER    TOXIN                                   21-FEB-12   4DTL              
TITLE     STRUCTURE OF A VGRG VIBRIO CHOLERAE TOXIN ACD DOMAIN IN COMPLEX WITH  
TITLE    2 ATP AND MN++                                                         
CAVEAT     4DTL    SEVERAL FAR AWAY WATER MOLECULES                             
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;                                
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: PETG20A                                   
KEYWDS    ALPHA-BETA PROTEIN, G-ACTIN CROSS LINKING TOXIN DOMAIN, G-ACTIN,      
KEYWDS   2 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 4DTL    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 MN++                                    
JRNL        REF    J.BIOL.CHEM.                               2012              
JRNL        REFN                   ESSN 1083-351X                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.39 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) : 2.39                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.88                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 25603                          
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)  : 0.192                          
REMARK   3   R VALUE            (WORKING SET)  : 0.191                          
REMARK   3   FREE R VALUE                      : 0.209                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.100                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1307                           
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               : 13                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.39                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.49                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.09                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2675                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2288                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2531                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2278                   
REMARK   3   BIN FREE R VALUE                        : 0.2460                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.38                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 144                      
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          : 54                                      
REMARK   3   SOLVENT ATOMS            : 391                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 39.32                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 33.89                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -2.48480                                             
REMARK   3    B22 (A**2) : -2.48480                                             
REMARK   3    B33 (A**2) : 4.96950                                              
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) : 0.29                
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) : 0.23                
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 : 0.921                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2918   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3979   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1003   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 80     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 437    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2918   ; 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   : 389    ; 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   : 3559   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.008                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.08                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.83                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 19.46                    
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):   34.4180   89.2306   16.5151           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0131 T22:    0.0153                                    
REMARK   3     T33:   -0.0010 T12:    0.0018                                    
REMARK   3     T13:    0.0243 T23:    0.0070                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.3040 L22:    0.1799                                    
REMARK   3     L33:    0.0020 L12:    0.1707                                    
REMARK   3     L13:    0.0981 L23:   -0.3174                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0007 S12:   -0.0011 S13:   -0.0028                     
REMARK   3     S21:    0.0015 S22:   -0.0002 S23:   -0.0067                     
REMARK   3     S31:    0.0003 S32:   -0.0007 S33:   -0.0005                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: { A|18 - A|53 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   46.1446   89.9790    6.2411           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0450 T22:    0.0283                                    
REMARK   3     T33:    0.0068 T12:   -0.0194                                    
REMARK   3     T13:   -0.0118 T23:   -0.0392                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.3301 L22:    0.0000                                    
REMARK   3     L33:    0.0030 L12:    0.2213                                    
REMARK   3     L13:   -0.2802 L23:    0.2942                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0006 S12:    0.0140 S13:   -0.0116                     
REMARK   3     S21:    0.0075 S22:    0.0044 S23:    0.0094                     
REMARK   3     S31:    0.0027 S32:   -0.0062 S33:   -0.0049                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: { A|54 - A|78 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   55.3143   87.9800   -7.2317           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0489 T22:    0.0489                                    
REMARK   3     T33:    0.0020 T12:    0.0271                                    
REMARK   3     T13:   -0.0093 T23:   -0.0325                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.3053 L22:    0.0011                                    
REMARK   3     L33:    0.3206 L12:    0.1357                                    
REMARK   3     L13:    0.2608 L23:    0.3413                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0005 S12:    0.0145 S13:   -0.0121                     
REMARK   3     S21:   -0.0104 S22:   -0.0017 S23:   -0.0008                     
REMARK   3     S31:    0.0070 S32:    0.0049 S33:    0.0012                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: { A|79 - A|116 }                                       
REMARK   3    ORIGIN FOR THE GROUP (A):   46.5221   98.5589   11.2869           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0520 T22:    0.0415                                    
REMARK   3     T33:   -0.0233 T12:   -0.0204                                    
REMARK   3     T13:   -0.0018 T23:   -0.0307                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.6014 L22:    0.0653                                    
REMARK   3     L33:    0.8359 L12:    0.2417                                    
REMARK   3     L13:    1.1617 L23:    0.4665                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0011 S12:    0.0029 S13:    0.0062                     
REMARK   3     S21:    0.0089 S22:   -0.0087 S23:    0.0000                     
REMARK   3     S31:   -0.0025 S32:   -0.0007 S33:    0.0076                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: { A|117 - A|143 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   54.1966   93.2212    9.4856           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0183 T22:    0.0344                                    
REMARK   3     T33:   -0.0191 T12:   -0.0095                                    
REMARK   3     T13:   -0.0084 T23:   -0.0227                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.8036 L22:    0.0000                                    
REMARK   3     L33:    0.0674 L12:   -0.1641                                    
REMARK   3     L13:    0.0317 L23:    0.1145                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0016 S12:   -0.0063 S13:   -0.0002                     
REMARK   3     S21:    0.0014 S22:   -0.0041 S23:   -0.0072                     
REMARK   3     S31:    0.0031 S32:    0.0060 S33:    0.0026                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: { A|144 - A|170 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   40.7968   99.1036    2.8129           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0317 T22:    0.0196                                    
REMARK   3     T33:   -0.0191 T12:   -0.0056                                    
REMARK   3     T13:    0.0076 T23:    0.0138                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.4475 L22:    0.1513                                    
REMARK   3     L33:    0.8888 L12:    0.5648                                    
REMARK   3     L13:    1.4974 L23:   -0.8041                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0023 S12:    0.0004 S13:    0.0159                     
REMARK   3     S21:   -0.0161 S22:   -0.0098 S23:    0.0000                     
REMARK   3     S31:   -0.0101 S32:   -0.0104 S33:    0.0075                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: { A|171 - A|206 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):    9.3035   91.3397   13.1242           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0785 T22:    0.0815                                    
REMARK   3     T33:   -0.0073 T12:    0.0488                                    
REMARK   3     T13:    0.0078 T23:   -0.0229                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.6767 L22:    0.0000                                    
REMARK   3     L33:    0.2983 L12:   -0.4165                                    
REMARK   3     L13:    0.1520 L23:    0.3260                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0022 S12:   -0.0097 S13:    0.0056                     
REMARK   3     S21:    0.0001 S22:    0.0055 S23:    0.0038                     
REMARK   3     S31:   -0.0030 S32:   -0.0163 S33:   -0.0077                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: { A|207 - A|236 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   12.4541   85.6717    3.9538           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0842 T22:    0.0714                                    
REMARK   3     T33:   -0.0121 T12:    0.0297                                    
REMARK   3     T13:   -0.0253 T23:    0.0111                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.3949 L22:    0.0000                                    
REMARK   3     L33:    0.0293 L12:   -0.7878                                    
REMARK   3     L13:    0.8557 L23:   -0.7040                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0062 S12:   -0.0123 S13:    0.0089                     
REMARK   3     S21:   -0.0057 S22:   -0.0118 S23:    0.0017                     
REMARK   3     S31:    0.0065 S32:   -0.0081 S33:    0.0055                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: { A|237 - A|269 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   20.6489   85.8837   -7.1138           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0233 T22:    0.0403                                    
REMARK   3     T33:   -0.0240 T12:    0.0281                                    
REMARK   3     T13:   -0.0032 T23:    0.0228                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.7104 L22:    0.0000                                    
REMARK   3     L33:    0.1369 L12:   -0.1626                                    
REMARK   3     L13:   -0.5715 L23:    0.0891                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0009 S12:    0.0052 S13:   -0.0052                     
REMARK   3     S21:   -0.0142 S22:   -0.0058 S23:   -0.0016                     
REMARK   3     S31:    0.0037 S32:    0.0093 S33:    0.0067                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: { A|270 - A|319 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   12.0087   78.3229    4.6773           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0948 T22:    0.0883                                    
REMARK   3     T33:   -0.0021 T12:   -0.0170                                    
REMARK   3     T13:   -0.0296 T23:    0.0426                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.3074 L22:    0.0000                                    
REMARK   3     L33:    0.7999 L12:    0.1394                                    
REMARK   3     L13:   -0.3574 L23:   -0.7257                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0037 S12:    0.0050 S13:   -0.0244                     
REMARK   3     S21:    0.0086 S22:   -0.0101 S23:    0.0007                     
REMARK   3     S31:    0.0253 S32:   -0.0144 S33:    0.0064                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: { A|320 - A|343 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   26.1937   86.7265   15.7447           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0269 T22:    0.0355                                    
REMARK   3     T33:   -0.0206 T12:    0.0042                                    
REMARK   3     T13:   -0.0185 T23:    0.0459                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.8102 L22:    0.0009                                    
REMARK   3     L33:    0.0369 L12:    0.0578                                    
REMARK   3     L13:    0.3204 L23:   -0.0053                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0028 S12:   -0.0047 S13:    0.0041                     
REMARK   3     S21:    0.0068 S22:   -0.0064 S23:   -0.0011                     
REMARK   3     S31:   -0.0009 S32:   -0.0078 S33:    0.0036                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: { A|344 - A|355 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   32.6433  105.0400   10.4766           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0071 T22:    0.0025                                    
REMARK   3     T33:    0.0116 T12:    0.0084                                    
REMARK   3     T13:    0.0125 T23:    0.0027                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0186 L22:    0.1623                                    
REMARK   3     L33:    0.0250 L12:   -0.0983                                    
REMARK   3     L13:   -0.0019 L23:    0.0072                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0001 S12:   -0.0002 S13:    0.0028                     
REMARK   3     S21:   -0.0034 S22:    0.0003 S23:   -0.0005                     
REMARK   3     S31:   -0.0067 S32:    0.0009 S33:   -0.0004                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: { A|401 - A|401 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   33.3846   89.0463    9.4254           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0083 T22:    0.0066                                    
REMARK   3     T33:   -0.0024 T12:   -0.0164                                    
REMARK   3     T13:   -0.0129 T23:   -0.0048                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0087 L22:    0.0000                                    
REMARK   3     L33:    0.0046 L12:    0.0952                                    
REMARK   3     L13:    0.0164 L23:    0.0176                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0000 S12:   -0.0009 S13:   -0.0008                     
REMARK   3     S21:   -0.0027 S22:    0.0004 S23:   -0.0001                     
REMARK   3     S31:    0.0007 S32:   -0.0002 S33:   -0.0005                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4DTL 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 RCSB070765.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 08-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) : 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                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 25641                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.390                              
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                : 4.200                              
REMARK 200  R MERGE                    (I) : 0.12900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.39                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.46                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.65000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.200                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: BUSTER 2.11.2                                         
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 65.82                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.60                     
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, VAPOR DIFFUSION,         
REMARK 280  SITTING DROP, TEMPERATURE 293K, PH 6.3                              
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       38.09500            
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       57.14250            
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       19.04750            
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       38.09500            
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       19.04750            
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       57.14250            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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   O2B  ATP A   401    MN     MN A   404              1.61            
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     -157.33   -135.37                                   
REMARK 500    ASP A  51      -94.28   -117.37                                   
REMARK 500    ASN A 238     -111.44     47.88                                   
REMARK 500    GLU A 264      -60.50     71.77                                   
REMARK 500    ALA A 317       72.37   -154.40                                   
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 663        DISTANCE =  5.37 ANGSTROMS                       
REMARK 525    HOH A 763        DISTANCE =  5.95 ANGSTROMS                       
REMARK 525    HOH A 832        DISTANCE =  5.34 ANGSTROMS                       
REMARK 525    HOH A 835        DISTANCE =  7.62 ANGSTROMS                       
REMARK 525    HOH A 839        DISTANCE =  5.17 ANGSTROMS                       
REMARK 525    HOH A 867        DISTANCE =  5.72 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                              MN A 404  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ATP A 401   O1G                                                    
REMARK 620 2 GLU A  16   OE2  98.5                                              
REMARK 620 3 GLU A  78   OE1 121.6 112.0                                        
REMARK 620 4 ATP A 401   O2A 123.2  84.5 108.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MN A 403  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A  16   OE1                                                    
REMARK 620 2 ATP A 401   O2G 155.1                                              
REMARK 620 3 GLU A  16   OE2  54.2 100.9                                        
REMARK 620 4 ATP A 401   O3B 101.0  61.8  64.2                                  
REMARK 620 5 GLN A 162   OE1 101.8  90.2 116.1 150.1                            
REMARK 620 N                    1     2     3     4                             
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 MN A 403                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MN 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 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: 4DTQ   RELATED DB: PDB                                   
DBREF  4DTL A  -10   384  UNP    Q9KS45   Q9KS45_VIBCH   717   1111             
SEQADV 4DTL 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    ATP  A 401      58                                                       
HET    GOL  A 402       6                                                       
HET     MN  A 403       1                                                       
HET     MN  A 404       1                                                       
HET    SO4  A 405       5                                                       
HET    SO4  A 406       5                                                       
HET    SO4  A 407       5                                                       
HETNAM     ATP ADENOSINE-5'-TRIPHOSPHATE                                        
HETNAM     GOL GLYCEROL                                                         
HETNAM      MN MANGANESE (II) 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   MN    2(MN 2+)                                                     
FORMUL   6  SO4    3(O4 S 2-)                                                   
FORMUL   9  HOH   *391(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 LYS A  191  THR A  201  1                                  11    
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  HIS A  75   N  VAL A  24           
SHEET    4   A10 ALA A  44  SER A  56 -1  N  MET A  47   O  VAL A  80           
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  GLY A 327  1  O  THR A 325   N  PHE A   8           
SHEET    9   A10 PRO A 332  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         O1GAATP A 401                MN    MN A 404     1555   1555  1.93  
LINK         OE2 GLU A  16                MN    MN A 404     1555   1555  2.17  
LINK         OE1 GLU A  78                MN    MN A 404     1555   1555  2.29  
LINK         OE1 GLU A  16                MN    MN A 403     1555   1555  2.31  
LINK         O2GAATP A 401                MN    MN A 403     1555   1555  2.44  
LINK         OE2 GLU A  16                MN    MN A 403     1555   1555  2.50  
LINK         O3BBATP A 401                MN    MN A 403     1555   1555  2.56  
LINK         OE1 GLN A 162                MN    MN A 403     1555   1555  2.63  
LINK         O2ABATP A 401                MN    MN A 404     1555   1555  2.70  
SITE     1 AC1 22 PHE A   4  SER A  12  GLY A  14  ILE A  15                    
SITE     2 AC1 22 GLU A  16  GLU A  78  VAL A  80  SER A  81                    
SITE     3 AC1 22 PRO A  83  GLN A 162  THR A 164  ARG A 268                    
SITE     4 AC1 22 ILE A 321  LEU A 337   MN A 403   MN A 404                    
SITE     5 AC1 22 SO4 A 405  HOH A 513  HOH A 516  HOH A 549                    
SITE     6 AC1 22 HOH A 601  HOH A 811                                          
SITE     1 AC2  5 GLN A  32  LYS A  50  SER A  56  HIS A  75                    
SITE     2 AC2  5 HOH A 725                                                     
SITE     1 AC3  4 GLU A  16  GLN A 162  GLU A 339  ATP A 401                    
SITE     1 AC4  3 GLU A  16  GLU A  78  ATP A 401                               
SITE     1 AC5  5 PRO A 257  LYS A 260  ARG A 341  ATP A 401                    
SITE     2 AC5  5 HOH A 805                                                     
SITE     1 AC6  8 ALA A 141  GLY A 142  ASN A 143  GLY A 144                    
SITE     2 AC6  8 ILE A 145  SER A 146  HOH A 589  HOH A 887                    
SITE     1 AC7  6 TRP A 101  HIS A 105  ILE A 121  SER A 123                    
SITE     2 AC7  6 GLU A 124  HOH A 560                                          
CRYST1  128.480  128.480   76.190  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      0.007783  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007783  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013125        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system