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Database: PDB
Entry: 4E1F
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HEADER    TOXIN                                   06-MAR-12   4E1F              
TITLE     STRUCTURE OF A VGRG VIBRIO CHOLERAE TOXIN ACD DOMAIN GLU16GLN MUTANT  
TITLE    2 IN COMPLEX WITH ADP AND MN++                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: VGRG PROTEIN;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: VIBRIO CHOLERAE VGRG1 ACD (UNP RESIDUES 716-1111);         
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: 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: PETG20A                               
KEYWDS    ALPHA/BETA PROTEIN, G-ACTIN CROSS-LINKING TOXIN, G-ACTIN (SUBSTRATE), 
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   10-OCT-12 4E1F    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 AND FUNCTIONAL CHARACTERIZATION OF THE VIBRIO      
JRNL        TITL 2 CHOLERAE TOXIN FROM THE VGRG/MARTX FAMILY.                   
JRNL        REF    J.BIOL.CHEM.                               2012              
JRNL        REFN                   ESSN 1083-351X                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.10 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) : 2.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 46.22                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 38592                          
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)  : 0.173                          
REMARK   3   R VALUE            (WORKING SET)  : 0.173                          
REMARK   3   FREE R VALUE                      : 0.188                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 3.140                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1210                           
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               : 19                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.10                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.16                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.96                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2951                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1925                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2858                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1914                   
REMARK   3   BIN FREE R VALUE                        : 0.2264                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 3.15                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 93                       
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            : 2753                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 63                                      
REMARK   3   SOLVENT ATOMS            : 472                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 27.45                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.35                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -2.79170                                             
REMARK   3    B22 (A**2) : -2.79170                                             
REMARK   3    B33 (A**2) : 5.58350                                              
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) : 0.23                
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) : 0.13                
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      : 0.933                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.924                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2885   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3930   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 982    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 79     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 419    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2885   ; 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   : 384    ; 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   : 3554   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.10                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.26                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 19.27                    
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):   34.5350   89.5371   16.5599           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0261 T22:    0.0291                                    
REMARK   3     T33:   -0.0138 T12:   -0.0213                                    
REMARK   3     T13:    0.0223 T23:    0.0178                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.2710 L22:    0.0000                                    
REMARK   3     L33:    0.0000 L12:    0.1134                                    
REMARK   3     L13:    0.1133 L23:   -0.2726                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0019 S12:   -0.0032 S13:   -0.0072                     
REMARK   3     S21:    0.0027 S22:    0.0016 S23:   -0.0119                     
REMARK   3     S31:    0.0058 S32:   -0.0062 S33:   -0.0035                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: { A|18 - A|53 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   46.3864   90.3370    6.3360           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0296 T22:    0.0466                                    
REMARK   3     T33:   -0.0195 T12:   -0.0099                                    
REMARK   3     T13:    0.0195 T23:    0.0182                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.3318 L22:    0.0000                                    
REMARK   3     L33:    0.1749 L12:    0.4477                                    
REMARK   3     L13:   -0.3194 L23:    0.1994                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0041 S12:   -0.0104 S13:   -0.0115                     
REMARK   3     S21:   -0.0049 S22:   -0.0057 S23:    0.0103                     
REMARK   3     S31:    0.0060 S32:   -0.0055 S33:    0.0015                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: { A|54 - A|78 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   55.5040   88.1814   -7.2006           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0440 T22:    0.0451                                    
REMARK   3     T33:    0.0061 T12:   -0.0060                                    
REMARK   3     T13:    0.0081 T23:   -0.0235                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.3911 L22:    0.0329                                    
REMARK   3     L33:    0.4385 L12:    0.2422                                    
REMARK   3     L13:    0.1703 L23:    0.3412                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0010 S12:    0.0085 S13:   -0.0137                     
REMARK   3     S21:   -0.0129 S22:    0.0080 S23:   -0.0011                     
REMARK   3     S31:    0.0089 S32:   -0.0035 S33:   -0.0090                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: { A|79 - A|116 }                                       
REMARK   3    ORIGIN FOR THE GROUP (A):   46.7058   98.8180   11.3013           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0492 T22:    0.0426                                    
REMARK   3     T33:   -0.0200 T12:   -0.0403                                    
REMARK   3     T13:    0.0136 T23:    0.0005                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.4529 L22:    0.1999                                    
REMARK   3     L33:    0.7011 L12:    0.1787                                    
REMARK   3     L13:    0.6030 L23:   -0.0012                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0004 S12:   -0.0236 S13:    0.0114                     
REMARK   3     S21:    0.0153 S22:   -0.0141 S23:   -0.0034                     
REMARK   3     S31:    0.0042 S32:   -0.0294 S33:    0.0136                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: { A|117 - A|143 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   54.3456   93.4398    9.5016           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0281 T22:    0.0556                                    
REMARK   3     T33:   -0.0217 T12:   -0.0073                                    
REMARK   3     T13:    0.0104 T23:    0.0072                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.9322 L22:    0.0000                                    
REMARK   3     L33:    0.0537 L12:    0.1192                                    
REMARK   3     L13:   -0.0044 L23:    0.2868                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0024 S12:   -0.0229 S13:   -0.0049                     
REMARK   3     S21:   -0.0063 S22:    0.0003 S23:   -0.0037                     
REMARK   3     S31:    0.0047 S32:    0.0066 S33:    0.0021                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: { A|144 - A|170 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   40.9819   99.3534    2.8013           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0369 T22:    0.0228                                    
REMARK   3     T33:   -0.0040 T12:   -0.0084                                    
REMARK   3     T13:    0.0320 T23:    0.0079                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0858 L22:    0.2234                                    
REMARK   3     L33:    0.4737 L12:    0.2725                                    
REMARK   3     L13:    0.4546 L23:   -0.2134                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0011 S12:   -0.0099 S13:    0.0197                     
REMARK   3     S21:   -0.0161 S22:   -0.0079 S23:    0.0024                     
REMARK   3     S31:   -0.0219 S32:   -0.0124 S33:    0.0090                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: { A|171 - A|206 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):    9.4222   91.7074   13.1352           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1005 T22:    0.1227                                    
REMARK   3     T33:   -0.0259 T12:    0.0310                                    
REMARK   3     T13:    0.0252 T23:   -0.0210                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.7441 L22:    0.0000                                    
REMARK   3     L33:    0.4553 L12:    0.0201                                    
REMARK   3     L13:   -0.3086 L23:    0.0704                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0020 S12:   -0.0075 S13:    0.0076                     
REMARK   3     S21:    0.0073 S22:    0.0091 S23:    0.0050                     
REMARK   3     S31:   -0.0129 S32:   -0.0060 S33:   -0.0111                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: { A|207 - A|236 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   12.5680   85.9742    3.9980           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1033 T22:    0.0847                                    
REMARK   3     T33:   -0.0020 T12:    0.0022                                    
REMARK   3     T13:   -0.0110 T23:    0.0068                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.2512 L22:    0.0493                                    
REMARK   3     L33:    0.0519 L12:    0.2472                                    
REMARK   3     L13:    0.6577 L23:   -0.2804                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0034 S12:   -0.0328 S13:    0.0018                     
REMARK   3     S21:   -0.0070 S22:   -0.0045 S23:    0.0006                     
REMARK   3     S31:    0.0014 S32:   -0.0111 S33:    0.0010                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: { A|237 - A|269 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   20.8328   86.0856   -7.0622           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0417 T22:    0.0655                                    
REMARK   3     T33:   -0.0335 T12:    0.0013                                    
REMARK   3     T13:    0.0004 T23:    0.0254                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.1289 L22:    0.0190                                    
REMARK   3     L33:    0.4781 L12:    0.0987                                    
REMARK   3     L13:   -0.5129 L23:   -0.2537                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0063 S12:   -0.0037 S13:    0.0029                     
REMARK   3     S21:   -0.0158 S22:    0.0082 S23:   -0.0042                     
REMARK   3     S31:    0.0149 S32:   -0.0028 S33:   -0.0020                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: { A|270 - A|319 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   12.0601   78.6433    4.7468           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1309 T22:    0.1140                                    
REMARK   3     T33:    0.0058 T12:   -0.0536                                    
REMARK   3     T13:   -0.0272 T23:    0.0367                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.5086 L22:    0.0000                                    
REMARK   3     L33:    0.9436 L12:   -0.1538                                    
REMARK   3     L13:   -0.4980 L23:   -0.1776                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0050 S12:   -0.0089 S13:   -0.0381                     
REMARK   3     S21:    0.0112 S22:   -0.0138 S23:   -0.0033                     
REMARK   3     S31:    0.0088 S32:   -0.0236 S33:    0.0088                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: { A|320 - A|343 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   26.3480   87.0073   15.8391           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0389 T22:    0.0591                                    
REMARK   3     T33:   -0.0227 T12:   -0.0329                                    
REMARK   3     T13:   -0.0101 T23:    0.0252                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.6195 L22:    0.1010                                    
REMARK   3     L33:    0.0976 L12:    0.2401                                    
REMARK   3     L13:    0.1749 L23:   -0.2285                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0052 S12:   -0.0105 S13:   -0.0045                     
REMARK   3     S21:    0.0029 S22:   -0.0006 S23:   -0.0113                     
REMARK   3     S31:    0.0007 S32:   -0.0118 S33:   -0.0046                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: { A|344 - A|354 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   32.4123  105.0380   10.6074           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0095 T22:    0.0221                                    
REMARK   3     T33:    0.0008 T12:   -0.0021                                    
REMARK   3     T13:    0.0099 T23:   -0.0198                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0035 L22:    0.0472                                    
REMARK   3     L33:    0.0802 L12:    0.0461                                    
REMARK   3     L13:    0.0545 L23:    0.1117                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0004 S12:   -0.0003 S13:    0.0034                     
REMARK   3     S21:   -0.0021 S22:   -0.0009 S23:    0.0011                     
REMARK   3     S31:   -0.0057 S32:    0.0007 S33:    0.0004                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: { A|401 - A|401 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   33.7842   88.8292    9.9572           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0068 T22:    0.0087                                    
REMARK   3     T33:   -0.0011 T12:   -0.0086                                    
REMARK   3     T13:   -0.0149 T23:   -0.0023                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0481 L22:    0.0000                                    
REMARK   3     L33:    0.0112 L12:    0.0398                                    
REMARK   3     L13:    0.0404 L23:    0.0206                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0005 S12:   -0.0004 S13:   -0.0008                     
REMARK   3     S21:   -0.0035 S22:   -0.0007 S23:   -0.0011                     
REMARK   3     S31:    0.0008 S32:   -0.0003 S33:    0.0002                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4E1F COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-MAR-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB071047.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 23-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                  : MIRRORS                            
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 72859                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.100                              
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                : 10.100                             
REMARK 200  R MERGE                    (I) : 0.05200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 0.3630                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.15                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 9.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.28100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 10.100                             
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: 4E1D                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 66.57                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.68                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 300 NL OF PROTEIN AT 13MG/ML, 100 NL     
REMARK 280  OF 2.4 M AMSO4, 0.1 M BI-TRIS, PH 6.3, VAPOR DIFFUSION, SITTING     
REMARK 280  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       38.55500            
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       57.83250            
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       19.27750            
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       38.55500            
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       19.27750            
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       57.83250            
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: 6720 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 30400 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -212.0 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      129.13000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000      129.13000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      -19.27750            
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     GLU A   355                                                      
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 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     -148.84   -138.85                                   
REMARK 500    ASP A  51      -88.64   -118.96                                   
REMARK 500    ASN A 238     -113.83     51.36                                   
REMARK 500    GLU A 264      -57.73     72.07                                   
REMARK 500    ALA A 317       67.26   -155.81                                   
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 668        DISTANCE =  9.28 ANGSTROMS                       
REMARK 525    HOH A 676        DISTANCE =  6.39 ANGSTROMS                       
REMARK 525    HOH A 703        DISTANCE =  5.24 ANGSTROMS                       
REMARK 525    HOH A 704        DISTANCE =  7.32 ANGSTROMS                       
REMARK 525    HOH A 771        DISTANCE = 14.68 ANGSTROMS                       
REMARK 525    HOH A 781        DISTANCE =  5.81 ANGSTROMS                       
REMARK 525    HOH A 783        DISTANCE =  7.85 ANGSTROMS                       
REMARK 525    HOH A 784        DISTANCE =  6.04 ANGSTROMS                       
REMARK 525    HOH A 792        DISTANCE = 20.30 ANGSTROMS                       
REMARK 525    HOH A 793        DISTANCE =  8.08 ANGSTROMS                       
REMARK 525    HOH A 794        DISTANCE =  9.04 ANGSTROMS                       
REMARK 525    HOH A 798        DISTANCE = 25.87 ANGSTROMS                       
REMARK 525    HOH A 800        DISTANCE = 10.74 ANGSTROMS                       
REMARK 525    HOH A 808        DISTANCE = 14.01 ANGSTROMS                       
REMARK 525    HOH A 824        DISTANCE =  5.09 ANGSTROMS                       
REMARK 525    HOH A 826        DISTANCE =  6.22 ANGSTROMS                       
REMARK 525    HOH A 828        DISTANCE = 11.08 ANGSTROMS                       
REMARK 525    HOH A 838        DISTANCE = 18.71 ANGSTROMS                       
REMARK 525    HOH A 844        DISTANCE = 19.69 ANGSTROMS                       
REMARK 525    HOH A 863        DISTANCE = 11.23 ANGSTROMS                       
REMARK 525    HOH A 866        DISTANCE = 11.02 ANGSTROMS                       
REMARK 525    HOH A 867        DISTANCE =  9.39 ANGSTROMS                       
REMARK 525    HOH A 868        DISTANCE = 16.68 ANGSTROMS                       
REMARK 525    HOH A 869        DISTANCE = 11.63 ANGSTROMS                       
REMARK 525    HOH A 886        DISTANCE =  6.40 ANGSTROMS                       
REMARK 525    HOH A 888        DISTANCE =  7.53 ANGSTROMS                       
REMARK 525    HOH A 889        DISTANCE = 12.78 ANGSTROMS                       
REMARK 525    HOH A 908        DISTANCE = 12.62 ANGSTROMS                       
REMARK 525    HOH A 909        DISTANCE = 22.05 ANGSTROMS                       
REMARK 525    HOH A 913        DISTANCE = 22.99 ANGSTROMS                       
REMARK 525    HOH A 915        DISTANCE = 17.88 ANGSTROMS                       
REMARK 525    HOH A 946        DISTANCE = 11.00 ANGSTROMS                       
REMARK 525    HOH A 950        DISTANCE =  6.10 ANGSTROMS                       
REMARK 525    HOH A 951        DISTANCE = 11.01 ANGSTROMS                       
REMARK 525    HOH A 952        DISTANCE =  8.31 ANGSTROMS                       
REMARK 525    HOH A 958        DISTANCE =  6.07 ANGSTROMS                       
REMARK 525    HOH A 959        DISTANCE =  9.32 ANGSTROMS                       
REMARK 525    HOH A 969        DISTANCE =  5.80 ANGSTROMS                       
REMARK 525    HOH A 970        DISTANCE =  5.34 ANGSTROMS                       
REMARK 525    HOH A 971        DISTANCE = 14.03 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 402  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH A 809   O                                                      
REMARK 620 2 ADP A 401   O3B 153.2                                              
REMARK 620 3 HOH A 927   O    84.6  86.5                                        
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 ADP A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MN A 402                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 403                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 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: 4E1D   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4DTL   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4E1C   RELATED DB: PDB                                   
DBREF  4E1F A  -11   384  UNP    Q9KS45   Q9KS45_VIBCH   716   1111             
SEQADV 4E1F GLN A   16  UNP  Q9KS45    GLU   743 ENGINEERED MUTATION            
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 GLN ASN GLU LEU ALA GLY LEU VAL VAL ALA MET PRO          
SEQRES   4 A  396  ALA ASN SER ALA GLN LYS PHE GLY TYR VAL LYS SER ALA          
SEQRES   5 A  396  GLN GLY ASP ALA LEU PHE MET LEU THR LYS ASP MET ASN          
SEQRES   6 A  396  GLN GLY SER TYR GLN ARG PRO PRO SER LEU GLN ASP GLY          
SEQRES   7 A  396  LYS ASN TYR GLN ASN TRP GLN THR HIS THR VAL GLU LEU          
SEQRES   8 A  396  VAL SER TYR PRO CYS GLU MET ASP ASP LYS ALA ALA VAL          
SEQRES   9 A  396  GLU THR ARG LYS GLN ALA MET LEU TRP LEU ALA THR HIS          
SEQRES  10 A  396  PHE THR THR HIS ILE ASP GLN SER ASN HIS GLN PRO LEU          
SEQRES  11 A  396  ALA PRO ILE GLN SER GLU ASP GLY ARG PHE VAL ILE GLU          
SEQRES  12 A  396  ILE THR ASN ALA LYS HIS VAL ILE ALA ALA GLY ASN GLY          
SEQRES  13 A  396  ILE SER ALA GLU SER GLN GLY GLN THR ILE THR MET THR          
SEQRES  14 A  396  PRO SER GLY GLN GLN ALA THR VAL GLY VAL ALA ALA LYS          
SEQRES  15 A  396  GLY PHE GLY THR SER ALA THR PRO GLU LEU ARG LEU LEU          
SEQRES  16 A  396  GLU SER ALA PRO TRP TYR GLN LYS SER LEU LYS SER GLN          
SEQRES  17 A  396  PHE ALA SER LEU THR SER ALA GLU ASN LEU ASP ASP LYS          
SEQRES  18 A  396  GLU LEU ALA ALA ASN VAL PHE ALA TYR LEU THR SER ILE          
SEQRES  19 A  396  TYR LEU LYS THR ALA GLU LEU ALA LYS LYS PHE GLY ILE          
SEQRES  20 A  396  TYR ILE ASN GLU TRP ASP PRO MET SER GLU GLN ILE THR          
SEQRES  21 A  396  PRO ASN ALA ASN GLY LEU THR ASP PRO LYS VAL LYS ASN          
SEQRES  22 A  396  ALA TRP GLU ILE LEU PRO ARG THR LYS PRO SER LYS ILE          
SEQRES  23 A  396  VAL GLU ILE LEU SER LYS SER ASP ALA LYS ALA VAL MET          
SEQRES  24 A  396  LYS HIS ILE LYS PRO GLN LEU GLN SER ARG TYR SER GLU          
SEQRES  25 A  396  SER LEU SER LYS ASN VAL PHE GLN TYR PHE GLN ASP GLY          
SEQRES  26 A  396  GLY GLU VAL ALA GLY HIS GLY ILE ASN ASN ALA THR VAL          
SEQRES  27 A  396  GLY ASP LYS HIS SER PRO GLU LEU ALA ILE LEU PHE GLU          
SEQRES  28 A  396  PHE ARG THR VAL PRO ASN GLU LEU GLN SER TYR LEU PRO          
SEQRES  29 A  396  LYS THR GLU SER THR THR LYS SER GLU VAL LYS LEU LEU          
SEQRES  30 A  396  ASP GLN PHE ASP PRO MET LYS ARG LYS THR VAL ILE GLN          
SEQRES  31 A  396  GLN VAL GLU SER LEU VAL                                      
HET    ADP  A 401      27                                                       
HET     MN  A 402       1                                                       
HET    SO4  A 403       5                                                       
HET    SO4  A 404       5                                                       
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     ADP ADENOSINE-5'-DIPHOSPHATE                                         
HETNAM      MN MANGANESE (II) ION                                               
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  ADP    C10 H15 N5 O10 P2                                            
FORMUL   3   MN    MN 2+                                                        
FORMUL   4  SO4    7(O4 S 2-)                                                   
FORMUL  11  HOH   *472(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    
LINK        MN    MN A 402                 O   HOH A 809     1555   1555  2.04  
LINK         O3B ADP A 401                MN    MN A 402     1555   1555  2.52  
LINK        MN    MN A 402                 O   HOH A 927     1555   1555  2.72  
SITE     1 AC1 17 PHE A   4  SER A  12  GLY A  14  ILE A  15                    
SITE     2 AC1 17 GLN A  16  VAL A  80  SER A  81  PRO A  83                    
SITE     3 AC1 17 THR A 164  ILE A 321  LEU A 337   MN A 402                    
SITE     4 AC1 17 HOH A 510  HOH A 535  HOH A 917  HOH A 918                    
SITE     5 AC1 17 HOH A 924                                                     
SITE     1 AC2  4 GLU A  78  ADP A 401  HOH A 809  HOH A 927                    
SITE     1 AC3  7 GLN A  32  LYS A  50  GLY A  55  SER A  56                    
SITE     2 AC3  7 HOH A 512  HOH A 721  HOH A 852                               
SITE     1 AC4  6 PRO A  60  PRO A  61  SER A  62  ALA A 147                    
SITE     2 AC4  6 HOH A 588  HOH A 764                                          
SITE     1 AC5  3 PRO A 178  ARG A 181  HOH A 851                               
SITE     1 AC6  3 GLN A 190  LYS A 191  SER A 192                               
SITE     1 AC7  6 PRO A 257  LYS A 260  ARG A 341  HOH A 755                    
SITE     2 AC7  6 HOH A 923  HOH A 936                                          
SITE     1 AC8  8 ALA A 141  GLY A 142  ASN A 143  ILE A 145                    
SITE     2 AC8  8 SER A 146  HOH A 585  HOH A 686  HOH A 822                    
SITE     1 AC9  5 TRP A 101  HIS A 105  ILE A 121  GLU A 124                    
SITE     2 AC9  5 HOH A 777                                                     
CRYST1  129.130  129.130   77.110  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      0.007744  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007744  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012968        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system