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Database: PDB
Entry: 6HRI
LinkDB: 6HRI
Original site: 6HRI 
HEADER    HYDROLASE                               27-SEP-18   6HRI              
TITLE     NATIVE YNDL                                                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: YNDL;                                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 1423;                                                
SOURCE   4 GENE: B4417_0239;                                                    
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    PGA HYDROLASES, HYDROLASE                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.RAMASWAMY,M.RASHEED,C.MORELLI,C.CALVIO,B.SUTTON,A.PASTORE           
REVDAT   2   13-MAR-19 6HRI    1       JRNL                                     
REVDAT   1   10-OCT-18 6HRI    0                                                
JRNL        AUTH   S.RAMASWAMY,M.RASHEED,C.F.MORELLI,C.CALVIO,B.J.SUTTON,       
JRNL        AUTH 2 A.PASTORE                                                    
JRNL        TITL   THE STRUCTURE OF PGHL HYDROLASE BOUND TO ITS SUBSTRATE       
JRNL        TITL 2 POLY-GAMMA-GLUTAMATE.                                        
JRNL        REF    FEBS J.                       V. 285  4575 2018              
JRNL        REFN                   ISSN 1742-4658                               
JRNL        PMID   30387270                                                     
JRNL        DOI    10.1111/FEBS.14688                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.03 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0232                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.03                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 36.07                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 85.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 72803                          
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) : 0.174                           
REMARK   3   R VALUE            (WORKING SET) : 0.173                           
REMARK   3   FREE R VALUE                     : 0.189                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 3847                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.03                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.06                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 959                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 15.67                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3390                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 63                           
REMARK   3   BIN FREE R VALUE                    : 0.3130                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1580                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 29                                      
REMARK   3   SOLVENT ATOMS            : 238                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 13.08                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.00000                                              
REMARK   3    B22 (A**2) : 0.00000                                              
REMARK   3    B33 (A**2) : 0.00000                                              
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.033         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.034         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.024         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 0.492         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.973                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.966                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1712 ; 0.009 ; 0.013       
REMARK   3   BOND LENGTHS OTHERS               (A):  1518 ; 0.001 ; 0.017       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2319 ; 1.505 ; 1.639       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  3534 ; 1.544 ; 1.574       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   213 ; 6.016 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    94 ;33.022 ;22.766       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   288 ;11.125 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    10 ;18.058 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   210 ; 0.077 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1975 ; 0.008 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   368 ; 0.002 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):   837 ; 0.931 ; 1.198       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   836 ; 0.918 ; 1.195       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1055 ; 1.430 ; 1.800       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  1056 ; 1.430 ; 1.802       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   875 ; 1.517 ; 1.419       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):   876 ; 1.516 ; 1.421       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  1265 ; 2.367 ; 2.068       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  1980 ; 3.947 ;16.051       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  1920 ; 3.780 ;15.358       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 6HRI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 27-SEP-18.                  
REMARK 100 THE DEPOSITION ID IS D_1200012122.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-JUL-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I03                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97622                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 S 6M              
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 76651                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.030                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 34.200                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 85.0                               
REMARK 200  DATA REDUNDANCY                : 1.900                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.6700                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.03                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.07                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 36.14                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.93                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1 AMMONIUM SULPHATE, 0.15 SODIUM         
REMARK 280  CITRATE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 291K            
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
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       19.33500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       50.03500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       23.43000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       50.03500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       19.33500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       23.43000            
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1100 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 9000 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -63.0 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 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     ALA A     5                                                      
REMARK 465     GLU A   208                                                      
REMARK 465     HIS A   209                                                      
REMARK 465     HIS A   210                                                      
REMARK 465     HIS A   211                                                      
REMARK 465     HIS A   212                                                      
REMARK 465     HIS A   213                                                      
REMARK 465     HIS A   214                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A   6    CG   CD   OE1  OE2                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   NH1  ARG A   118     O    HOH A   401              1.53            
REMARK 500   O4   SO4 A   303     O    HOH A   402              1.77            
REMARK 500   OE1  GLN A   110     O    PRO A   134              1.93            
REMARK 500   O    HOH A   500     O    HOH A   503              2.04            
REMARK 500   O    HOH A   401     O    HOH A   433              2.06            
REMARK 500   NH2  ARG A   118     O    HOH A   403              2.09            
REMARK 500   O    HOH A   427     O    HOH A   452              2.10            
REMARK 500   O    HOH A   402     O    HOH A   577              2.11            
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   CE   MET A   140     O    HOH A   493     4455     1.93            
REMARK 500   O    HOH A   438     O    HOH A   505     4555     2.04            
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    GLU A 106      128.82   -173.68                                   
REMARK 500    LYS A 155       48.29    -91.46                                   
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 638        DISTANCE =  6.30 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                              ZN A 301  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  41   ND1                                                    
REMARK 620 2 GLU A  46   OE1 113.7                                              
REMARK 620 3 GLU A  46   OE2  87.7  55.8                                        
REMARK 620 4 HIS A 102   ND1 101.9 108.7 164.4                                  
REMARK 620 5 FLC A 304   OA1  92.3 129.0  84.2 107.4                            
REMARK 620 6 FLC A 304   OA1  89.4 132.2  86.0 106.2   3.5                      
REMARK 620 7 FLC A 304   OA2 145.9  94.2  92.8  86.1  54.0  56.7                
REMARK 620 N                    1     2     3     4     5     6                 
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN A 301                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FLC A 304                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue IMD A 305                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5ONK   RELATED DB: PDB                                   
DBREF1 6HRI A    5   206  UNP                  A0A164XNU3_BACIU                 
DBREF2 6HRI A     A0A164XNU3                         51         252             
SEQADV 6HRI LEU A  207  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 6HRI GLU A  208  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 6HRI HIS A  209  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 6HRI HIS A  210  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 6HRI HIS A  211  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 6HRI HIS A  212  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 6HRI HIS A  213  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 6HRI HIS A  214  UNP  A0A164XNU           EXPRESSION TAG                 
SEQRES   1 A  210  ALA GLU ASP VAL TYR GLN ASN PHE GLU GLU LEU LYS ASN          
SEQRES   2 A  210  ASN GLU ASP PRO SER ASP TYR GLY VAL VAL THR LYS GLU          
SEQRES   3 A  210  THR GLY SER PRO VAL LEU VAL LEU ALA ILE HIS GLY GLY          
SEQRES   4 A  210  GLY ILE GLU GLY GLY THR SER GLU VAL ALA ARG GLU LEU          
SEQRES   5 A  210  SER LYS GLU TYR SER MET TYR LEU PHE GLU GLY LEU LYS          
SEQRES   6 A  210  SER ALA GLY ASN SER VAL LEU HIS ILE THR SER THR HIS          
SEQRES   7 A  210  PHE ASP GLU PRO ARG ALA LEU LYS MET THR GLY ASN HIS          
SEQRES   8 A  210  GLU TYR VAL ILE SER LEU HIS GLY TYR ALA GLU GLU ASP          
SEQRES   9 A  210  GLN GLN ILE GLU VAL GLY GLY THR ASP ARG VAL ARG ALA          
SEQRES  10 A  210  ALA ASP LEU VAL GLU LYS LEU GLN HIS ALA GLY PHE PRO          
SEQRES  11 A  210  ALA VAL LEU LEU ASN MET ASP HIS PRO HIS ALA GLY VAL          
SEQRES  12 A  210  SER PRO ASN ASN ILE ALA ASN LYS SER LYS THR GLY LEU          
SEQRES  13 A  210  SER ILE GLN ILE GLU MET SER THR GLY PHE ARG LYS SER          
SEQRES  14 A  210  LEU PHE GLY ILE PHE SER LEU LYS SER ARG ALA VAL THR          
SEQRES  15 A  210  GLN ASN GLU ARG PHE TYR GLU PHE THR GLU VAL MET PHE          
SEQRES  16 A  210  ARG PHE LEU LYS ASN SER TYR LEU GLU HIS HIS HIS HIS          
SEQRES  17 A  210  HIS HIS                                                      
HET     ZN  A 301       1                                                       
HET    SO4  A 302       5                                                       
HET    SO4  A 303       5                                                       
HET    FLC  A 304      26                                                       
HET    IMD  A 305       5                                                       
HETNAM      ZN ZINC ION                                                         
HETNAM     SO4 SULFATE ION                                                      
HETNAM     FLC CITRATE ANION                                                    
HETNAM     IMD IMIDAZOLE                                                        
FORMUL   2   ZN    ZN 2+                                                        
FORMUL   3  SO4    2(O4 S 2-)                                                   
FORMUL   5  FLC    C6 H5 O7 3-                                                  
FORMUL   6  IMD    C3 H5 N2 1+                                                  
FORMUL   7  HOH   *238(H2 O)                                                    
HELIX    1 AA1 ASN A   11  GLU A   19  1                                   9    
HELIX    2 AA2 ASP A   20  SER A   22  5                                   3    
HELIX    3 AA3 GLY A   48  SER A   57  1                                  10    
HELIX    4 AA4 GLY A   72  HIS A   77  5                                   6    
HELIX    5 AA5 THR A   79  PHE A   83  5                                   5    
HELIX    6 AA6 GLU A   85  ASN A   94  1                                  10    
HELIX    7 AA7 ASP A  117  ALA A  131  1                                  15    
HELIX    8 AA8 ASN A  151  LYS A  155  5                                   5    
HELIX    9 AA9 THR A  168  SER A  173  1                                   6    
HELIX   10 AB1 SER A  182  THR A  186  5                                   5    
HELIX   11 AB2 ASN A  188  TYR A  206  1                                  19    
SHEET    1 AA1 7 TYR A  24  LYS A  29  0                                        
SHEET    2 AA1 7 SER A  61  GLY A  67 -1  O  LEU A  64   N  VAL A  27           
SHEET    3 AA1 7 VAL A  35  GLY A  43  1  N  GLY A  42   O  PHE A  65           
SHEET    4 AA1 7 TYR A  97  TYR A 104  1  O  ILE A  99   N  LEU A  38           
SHEET    5 AA1 7 LEU A 160  SER A 167  1  O  ILE A 162   N  SER A 100           
SHEET    6 AA1 7 ILE A 111  GLY A 114 -1  N  GLU A 112   O  GLU A 165           
SHEET    7 AA1 7 ALA A 135  LEU A 137  1  O  VAL A 136   N  VAL A 113           
LINK         ND1 HIS A  41                ZN    ZN A 301     1555   1555  2.03  
LINK         OE1 GLU A  46                ZN    ZN A 301     1555   1555  2.04  
LINK         OE2 GLU A  46                ZN    ZN A 301     1555   1555  2.51  
LINK         ND1 HIS A 102                ZN    ZN A 301     1555   1555  2.08  
LINK        ZN    ZN A 301                 OA1AFLC A 304     1555   1555  2.01  
LINK        ZN    ZN A 301                 OA1BFLC A 304     1555   1555  1.98  
LINK        ZN    ZN A 301                 OA2AFLC A 304     1555   1555  2.63  
SITE     1 AC1  4 HIS A  41  GLU A  46  HIS A 102  FLC A 304                    
SITE     1 AC2 10 THR A  81  HIS A 144  ALA A 145  GLY A 146                    
SITE     2 AC2 10 VAL A 147  SER A 148  ASN A 151  HOH A 449                    
SITE     3 AC2 10 HOH A 468  HOH A 487                                          
SITE     1 AC3  6 ALA A  71  GLY A  72  ASN A  73  HOH A 402                    
SITE     2 AC3  6 HOH A 424  HOH A 439                                          
SITE     1 AC4 13 HIS A  41  GLU A  46  HIS A  77  THR A  79                    
SITE     2 AC4 13 SER A  80  HIS A 102  GLY A 103  HIS A 144                    
SITE     3 AC4 13 GLU A 165   ZN A 301  HOH A 409  HOH A 467                    
SITE     4 AC4 13 HOH A 504                                                     
SITE     1 AC5  3 GLU A  59  GLU A 196  PHE A 199                               
CRYST1   38.670   46.860  100.070  90.00  90.00  90.00 P 21 21 21    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      0.025860  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.021340  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009993        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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