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Entry: 4BEU
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HEADER    TRANSFERASE                             12-MAR-13   4BEU              
TITLE     STRUCTURE OF VIBRIO CHOLERAE BROAD SPECTRUM RACEMASE                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ALANINE RACEMASE;                                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: BROAD SPECTRUM RACEMASE BSRV;                               
COMPND   5 EC: 5.1.1.1;                                                         
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE;                                
SOURCE   3 ORGANISM_TAXID: 666;                                                 
SOURCE   4 ATCC: 39315;                                                         
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET28B                                     
KEYWDS    TRANSFERASE                                                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.CARRASCO-LOPEZ,J.A.HERMOSO                                          
REVDAT   3   09-JUL-14 4BEU    1       JRNL                                     
REVDAT   2   22-JAN-14 4BEU    1       JRNL                                     
REVDAT   1   15-JAN-14 4BEU    0                                                
JRNL        AUTH   A.ESPAILLAT,C.CARRASCO-LOPEZ,N.BERNARDO-GARCIA,              
JRNL        AUTH 2 N.PIETROSEMOLI,L.H.OTERO,L.ALVAREZ,M.A.DE PEDRO,F.PAZOS,     
JRNL        AUTH 3 B.M.DAVIS,M.K.WALDOR,J.A.HERMOSO,F.CAVA                      
JRNL        TITL   STRUCTURAL BASIS FOR THE BROAD SPECIFICITY OF A NEW FAMILY   
JRNL        TITL 2 OF AMINO-ACID RACEMASES.                                     
JRNL        REF    ACTA CRYSTALLOGR.,SECT.D      V.  70    79 2014              
JRNL        REFN                   ISSN 0907-4449                               
JRNL        PMID   24419381                                                     
JRNL        DOI    10.1107/S1399004713024838                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.15 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.150                          
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 47.399                         
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.35                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.46                          
REMARK   3   NUMBER OF REFLECTIONS             : 128114                         
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.1641                          
REMARK   3   R VALUE            (WORKING SET) : 0.1634                          
REMARK   3   FREE R VALUE                     : 0.1731                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 7.2                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 9209                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 47.4389 -  3.5728    1.00     4182   306  0.1692 0.1681        
REMARK   3     2  3.5728 -  2.8360    1.00     4072   305  0.1599 0.1678        
REMARK   3     3  2.8360 -  2.4775    1.00     4077   303  0.1634 0.1778        
REMARK   3     4  2.4775 -  2.2510    1.00     4060   306  0.1500 0.1527        
REMARK   3     5  2.2510 -  2.0897    1.00     4019   332  0.1501 0.1576        
REMARK   3     6  2.0897 -  1.9664    1.00     4029   299  0.1498 0.1665        
REMARK   3     7  1.9664 -  1.8680    1.00     4067   307  0.1538 0.1646        
REMARK   3     8  1.8680 -  1.7866    0.99     3967   330  0.1557 0.1679        
REMARK   3     9  1.7866 -  1.7179    1.00     4014   320  0.1541 0.1670        
REMARK   3    10  1.7179 -  1.6586    1.00     3954   345  0.1551 0.1705        
REMARK   3    11  1.6586 -  1.6067    1.00     4004   340  0.1577 0.1673        
REMARK   3    12  1.6067 -  1.5608    1.00     3999   292  0.1556 0.1771        
REMARK   3    13  1.5608 -  1.5197    1.00     4043   315  0.1583 0.1726        
REMARK   3    14  1.5197 -  1.4826    0.98     3930   319  0.1584 0.1643        
REMARK   3    15  1.4826 -  1.4489    0.99     3977   319  0.1579 0.1760        
REMARK   3    16  1.4489 -  1.4181    1.00     4024   269  0.1596 0.1643        
REMARK   3    17  1.4181 -  1.3897    1.00     4007   306  0.1637 0.1887        
REMARK   3    18  1.3897 -  1.3635    1.00     4014   306  0.1733 0.1777        
REMARK   3    19  1.3635 -  1.3391    1.00     3981   301  0.1705 0.1724        
REMARK   3    20  1.3391 -  1.3164    1.00     4017   323  0.1700 0.1885        
REMARK   3    21  1.3164 -  1.2952    0.98     3942   292  0.1806 0.2039        
REMARK   3    22  1.2952 -  1.2753    0.98     3884   293  0.1893 0.2009        
REMARK   3    23  1.2753 -  1.2565    0.99     4008   296  0.1872 0.1882        
REMARK   3    24  1.2565 -  1.2388    0.99     3945   305  0.1842 0.2034        
REMARK   3    25  1.2388 -  1.2221    0.99     3965   331  0.1951 0.2165        
REMARK   3    26  1.2221 -  1.2062    1.00     4032   287  0.1972 0.2100        
REMARK   3    27  1.2062 -  1.1911    1.00     3987   297  0.1955 0.2159        
REMARK   3    28  1.1911 -  1.1768    0.99     4004   317  0.2021 0.2321        
REMARK   3    29  1.1768 -  1.1631    0.89     3482   282  0.2098 0.2197        
REMARK   3    30  1.1631 -  1.1500    0.80     3219   266  0.2157 0.2171        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.47                                          
REMARK   3   K_SOL              : 0.442                                         
REMARK   3   B_SOL              : 63.642                                        
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.20             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 16.24            
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 10.55                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 15.57                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.2558                                              
REMARK   3    B22 (A**2) : 1.2161                                               
REMARK   3    B33 (A**2) : -0.9603                                              
REMARK   3    B12 (A**2) : 0.0000                                               
REMARK   3    B13 (A**2) : -0.6953                                              
REMARK   3    B23 (A**2) : 0.0000                                               
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.010           3140                                  
REMARK   3   ANGLE     :  1.325           4270                                  
REMARK   3   CHIRALITY :  0.075            487                                  
REMARK   3   PLANARITY :  0.008            559                                  
REMARK   3   DIHEDRAL  : 13.202           1167                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4BEU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 12-MAR-13.                  
REMARK 100 THE PDBE ID CODE IS EBI-55393.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 16-JUN-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID29                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.95994                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL (PILATUS 6M)                 
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS                            
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 128145                             
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.15                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 47.30                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY                : 3.3                                
REMARK 200  R MERGE                    (I) : 0.05                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.50                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.15                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.21                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.1                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.21                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.30                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 2RJG                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.61                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.18                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M BIS-TRIS PROPANE PH 7.5,            
REMARK 280  0.2 M SODIUM IODIDE, 20% PEG 3350                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   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        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       48.31050            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       25.54650            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       48.31050            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       25.54650            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 7930 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 27890 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -45.1 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 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A2251   LIES ON A SPECIAL POSITION.                         
REMARK 375      HOH A2434   LIES ON A SPECIAL POSITION.                         
REMARK 375      HOH A2509   LIES ON A SPECIAL POSITION.                         
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   NE2  GLN A    39     O    HOH A  2030              2.16            
REMARK 500   NE2B GLN A    53     O    HOH A  2067              2.01            
REMARK 500   NZ   LYS A    74     H4A  PLP A  1416              1.51            
REMARK 500   OE2  GLU A   116     O    HOH A  2101              2.05            
REMARK 500   OE1  GLN A   155     O    HOH A  2249              1.81            
REMARK 500   NZ   LYS A   185     O    HOH A  2280              2.06            
REMARK 500   HZ3  LYS A   185     O    HOH A  2280              1.56            
REMARK 500   OE1  GLN A   371     O    HOH A  2477              2.12            
REMARK 500   O    HOH A  2016     O    HOH A  2018              2.09            
REMARK 500   O    HOH A  2025     O    HOH A  2513              2.18            
REMARK 500   O    HOH A  2036     O    HOH A  2037              2.18            
REMARK 500   O    HOH A  2048     O    HOH A  2049              2.08            
REMARK 500   O    HOH A  2056     O    HOH A  2146              1.97            
REMARK 500   O    HOH A  2074     O    HOH A  2143              2.15            
REMARK 500   O    HOH A  2096     O    HOH A  2205              2.10            
REMARK 500   O    HOH A  2100     O    HOH A  2211              2.17            
REMARK 500   O    HOH A  2114     O    HOH A  2254              2.12            
REMARK 500   O    HOH A  2131     O    HOH A  2274              2.13            
REMARK 500   O    HOH A  2213     O    HOH A  2432              2.04            
REMARK 500   O    HOH A  2229     O    HOH A  2230              2.12            
REMARK 500   O    HOH A  2241     O    HOH A  2490              2.05            
REMARK 500   O    HOH A  2347     O    HOH A  2351              2.16            
REMARK 500   O    HOH A  2480     O    HOH A  2485              2.15            
REMARK 500   O    HOH A  2485     O    HOH A  2486              2.00            
REMARK 500   O    HOH A  2507     O    HOH A  2509              2.09            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A  2074     O    HOH A  2239     4545     2.01            
REMARK 500   O    HOH A  2151     O    HOH A  2406     2555     2.10            
REMARK 500   O    HOH A  2359     O    HOH A  2514     4555     2.07            
REMARK 500   O    HOH A  2507     O    HOH A  2509     2555     2.09            
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    ARG A 173      -88.19   -126.50                                   
REMARK 500    SER A 195        4.49     80.69                                   
REMARK 500    LEU A 256     -136.41     50.20                                   
REMARK 500    LYS A 329      -54.52   -128.01                                   
REMARK 500    GLN A 373     -122.54     49.52                                   
REMARK 500    SER A 409     -126.42   -171.81                                   
REMARK 500    HIS A 412       59.69     36.91                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  CL A1001                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PLP A1416                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4BE4   RELATED DB: PDB                                   
REMARK 900  CLOSED CONFORMATION OF O. PICEAE STEROL ESTERASE                    
REMARK 900 RELATED ID: 4BE9   RELATED DB: PDB                                   
REMARK 900  OPEN CONFORMATION OF O. PICEAE STEROL ESTERASE                      
REMARK 900 RELATED ID: 4BEQ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF VIBRIO CHOLERAE BROAD SPECTRUM RACEMASE                
REMARK 900  DOUBLE MUTANT R173A, N174A                                          
DBREF  4BEU A   24   407  UNP    D0H7Y0   D0H7Y0_VIBCL    24    407             
SEQADV 4BEU SER A  408  UNP  D0H7Y0              EXPRESSION TAG                 
SEQADV 4BEU SER A  409  UNP  D0H7Y0              EXPRESSION TAG                 
SEQADV 4BEU GLY A  410  UNP  D0H7Y0              EXPRESSION TAG                 
SEQADV 4BEU HIS A  411  UNP  D0H7Y0              EXPRESSION TAG                 
SEQADV 4BEU HIS A  412  UNP  D0H7Y0              EXPRESSION TAG                 
SEQADV 4BEU HIS A  413  UNP  D0H7Y0              EXPRESSION TAG                 
SEQADV 4BEU HIS A  414  UNP  D0H7Y0              EXPRESSION TAG                 
SEQADV 4BEU HIS A  415  UNP  D0H7Y0              EXPRESSION TAG                 
SEQRES   1 A  392  ALA PRO LEU HIS ILE ASP THR ALA LEU PRO ASP ALA ALA          
SEQRES   2 A  392  GLN ILE GLN GLN SER ASN SER TRP LEU GLU ILE SER LEU          
SEQRES   3 A  392  GLY GLN PHE GLN SER ASN ILE GLU GLN PHE LYS SER HIS          
SEQRES   4 A  392  MET ASN ALA ASN THR LYS ILE CYS ALA ILE MET LYS ALA          
SEQRES   5 A  392  ASP ALA TYR GLY ASN GLY ILE ARG GLY LEU MET PRO THR          
SEQRES   6 A  392  ILE ILE ALA GLN GLY ILE PRO CYS VAL GLY VAL ALA SER          
SEQRES   7 A  392  ASN ALA GLU ALA ARG ALA VAL ARG GLU SER GLY PHE LYS          
SEQRES   8 A  392  GLY GLU LEU ILE ARG VAL ARG SER ALA SER LEU SER GLU          
SEQRES   9 A  392  MET SER SER ALA LEU ASP LEU ASN ILE GLU GLU LEU ILE          
SEQRES  10 A  392  GLY THR HIS GLN GLN ALA LEU ASP LEU ALA GLU LEU ALA          
SEQRES  11 A  392  LYS GLN SER GLY LYS THR LEU LYS VAL HIS ILE ALA LEU          
SEQRES  12 A  392  ASN ASP GLY GLY MET GLY ARG ASN GLY ILE ASP MET THR          
SEQRES  13 A  392  THR GLU ALA GLY LYS LYS GLU ALA VAL SER ILE ALA THR          
SEQRES  14 A  392  GLN PRO SER LEU SER VAL VAL GLY ILE MET THR HIS PHE          
SEQRES  15 A  392  PRO ASN TYR ASN ALA ASP GLU VAL ARG ALA LYS LEU ALA          
SEQRES  16 A  392  GLN PHE LYS GLU SER SER THR TRP LEU MET GLN GLN ALA          
SEQRES  17 A  392  ASN LEU LYS ARG GLU GLU ILE THR LEU HIS VAL ALA ASN          
SEQRES  18 A  392  SER TYR THR ALA LEU ASN VAL PRO GLU ALA GLN LEU ASP          
SEQRES  19 A  392  MET VAL ARG PRO GLY GLY VAL LEU PHE GLY ASP LEU PRO          
SEQRES  20 A  392  THR ASN PRO GLU TYR PRO SER ILE VAL SER PHE LYS THR          
SEQRES  21 A  392  ARG VAL SER SER LEU HIS HIS LEU PRO LYS ASP SER THR          
SEQRES  22 A  392  VAL GLY TYR ASP SER THR PHE THR THR SER ARG ASP SER          
SEQRES  23 A  392  VAL LEU ALA ASN LEU PRO VAL GLY TYR SER ASP GLY TYR          
SEQRES  24 A  392  PRO ARG LYS MET GLY ASN LYS ALA GLU VAL LEU ILE ASN          
SEQRES  25 A  392  GLY GLN ARG ALA LYS VAL VAL GLY VAL THR SER MET ASN          
SEQRES  26 A  392  THR THR VAL VAL ASP VAL THR GLU ILE LYS GLY VAL LEU          
SEQRES  27 A  392  PRO GLY GLN GLU VAL VAL LEU PHE GLY GLN GLN GLN LYS          
SEQRES  28 A  392  GLN SER ILE ALA VAL SER GLU MET GLU ASN ASN ALA GLU          
SEQRES  29 A  392  LEU ILE PHE PRO GLU LEU TYR THR LEU TRP GLY THR SER          
SEQRES  30 A  392  ASN PRO ARG PHE TYR VAL LYS SER SER GLY HIS HIS HIS          
SEQRES  31 A  392  HIS HIS                                                      
HET     CL  A1001       1                                                       
HET    PLP  A1416      23                                                       
HETNAM     PLP PYRIDOXAL-5'-PHOSPHATE                                           
HETNAM      CL CHLORIDE ION                                                     
HETSYN     PLP VITAMIN B6 PHOSPHATE                                             
FORMUL   2  PLP    C8 H10 N O6 P                                                
FORMUL   3   CL    CL 1-                                                        
FORMUL   4  HOH   *518(H2 O)                                                    
HELIX    1   1 ASP A   34  GLN A   40  1                                   7    
HELIX    2   2 LEU A   49  SER A   61  1                                  13    
HELIX    3   3 MET A   73  GLY A   79  1                                   7    
HELIX    4   4 GLY A   81  GLN A   92  1                                  12    
HELIX    5   5 SER A  101  SER A  111  1                                  11    
HELIX    6   6 SER A  124  ALA A  131  1                                   8    
HELIX    7   7 LEU A  132  ASN A  135  5                                   4    
HELIX    8   8 THR A  142  GLY A  157  1                                  16    
HELIX    9   9 THR A  180  THR A  192  1                                  13    
HELIX   10  10 ASN A  209  ALA A  231  1                                  23    
HELIX   11  11 LYS A  234  ILE A  238  5                                   5    
HELIX   12  12 ASN A  244  VAL A  251  1                                   8    
HELIX   13  13 PRO A  252  GLN A  255  5                                   4    
HELIX   14  14 GLY A  298  THR A  302  5                                   5    
HELIX   15  15 GLY A  317  GLY A  321  5                                   5    
HELIX   16  16 PRO A  323  GLY A  327  5                                   5    
HELIX   17  17 ALA A  378  GLU A  387  1                                  10    
HELIX   18  18 ILE A  389  ASN A  401  1                                  13    
SHEET    1  AA 6 GLN A 337  LYS A 340  0                                        
SHEET    2  AA 6 GLU A 331  ILE A 334 -1  O  VAL A 332   N  ALA A 339           
SHEET    3  AA 6 GLU A 365  PHE A 369 -1  O  VAL A 367   N  LEU A 333           
SHEET    4  AA 6 VAL A 279  ARG A 284 -1  O  PHE A 281   N  LEU A 368           
SHEET    5  AA 6 SER A  43  SER A  48 -1  O  TRP A  44   N  LYS A 282           
SHEET    6  AA 6 ARG A 403  VAL A 406  1  O  PHE A 404   N  ILE A  47           
SHEET    1  AB 3 CYS A  70  ILE A  72  0                                        
SHEET    2  AB 3 CYS A  96  VAL A  99  1  O  CYS A  96   N  ALA A  71           
SHEET    3  AB 3 GLU A 116  ARG A 119  1  O  GLU A 116   N  VAL A  97           
SHEET    1  AC 5 GLU A 138  ILE A 140  0                                        
SHEET    2  AC 5 LEU A 160  ALA A 165  1  O  LYS A 161   N  GLU A 138           
SHEET    3  AC 5 LEU A 196  MET A 202  1  O  SER A 197   N  VAL A 162           
SHEET    4  AC 5 THR A 239  ALA A 243  1  O  THR A 239   N  ILE A 201           
SHEET    5  AC 5 MET A 258  VAL A 259  1  O  MET A 258   N  ALA A 243           
SHEET    1  AD 3 SER A 287  LEU A 291  0                                        
SHEET    2  AD 3 SER A 309  LEU A 314 -1  O  SER A 309   N  LEU A 291           
SHEET    3  AD 3 THR A 350  ASP A 353 -1  O  THR A 350   N  LEU A 314           
SHEET    1  AE 2 THR A 296  VAL A 297  0                                        
SHEET    2  AE 2 PHE A 303  THR A 304 -1  O  PHE A 303   N  VAL A 297           
SHEET    1  AF 2 GLN A 371  GLN A 372  0                                        
SHEET    2  AF 2 GLN A 375  SER A 376 -1  O  GLN A 375   N  GLN A 372           
SSBOND   1 CYS A   70    CYS A   96                          1555   1555  2.14  
LINK         C4A PLP A1416                 NZ  LYS A  74     1555   1555  1.29  
SITE     1 AC1  2 ARG A 173  ASN A 174                                          
SITE     1 AC2 15 LYS A  74  TYR A  78  ARG A 173  HIS A 204                    
SITE     2 AC2 15 ASN A 244  SER A 245  ARG A 260  GLY A 262                    
SITE     3 AC2 15 GLY A 263  HOH A2188  HOH A2300  HOH A2304                    
SITE     4 AC2 15 HOH A2305  HOH A2354  HOH A2397                               
CRYST1   96.621   51.093   76.731  90.00 101.15  90.00 C 1 2 1       4          
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      0.010350  0.000000  0.002040        0.00000                         
SCALE2      0.000000  0.019572  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013283        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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