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Database: PDB
Entry: 1JR9
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HEADER    OXIDOREDUCTASE                          13-AUG-01   1JR9              
TITLE     CRYSTAL STRUCTURE OF MANGANESE SUPEROXIDE DISMUTASES FROM             
TITLE    2 BACILLUS HALODENITRIFICANS                                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MANGANESE SUPEROXIDE DISMUTASE;                            
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: GREEN PROTEIN;                                             
COMPND   5 EC: 1.15.1.1                                                         
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: VIRGIBACILLUS HALODENITRIFICANS;                
SOURCE   3 ORGANISM_TAXID: 1482;                                                
SOURCE   4 OTHER_DETAILS: CYTOPLASM                                             
KEYWDS    MANGANESE SUPEROXIDE DISMUTASE, OXIDOREDUCTASE                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.LIAO,M.Y.LIU,T.CHANG,M.LI,J.LEGALL,L.L.GUI,J.P.ZHANG,               
AUTHOR   2 T.JIANG,D.C.LIANG,W.R.CHANG                                          
REVDAT   2   24-FEB-09 1JR9    1       VERSN                                    
REVDAT   1   14-AUG-02 1JR9    0                                                
JRNL        AUTH   J.LIAO,M.Y.LIU,T.CHANG,M.LI,J.LE GALL,L.L.GUI,               
JRNL        AUTH 2 J.P.ZHANG,T.JIANG,D.C.LIANG,W.R.CHANG                        
JRNL        TITL   THREE-DIMENSIONAL STRUCTURE OF MANGANESE                     
JRNL        TITL 2 SUPEROXIDE DISMUTASE FROM BACILLUS                           
JRNL        TITL 3 HALODENITRIFICANS, A COMPONENT OF THE SO-CALLED              
JRNL        TITL 4 "GREEN PROTEIN".                                             
JRNL        REF    J.STRUCT.BIOL.                V. 139   171 2002              
JRNL        REFN                   ISSN 1047-8477                               
JRNL        PMID   12457847                                                     
JRNL        DOI    10.1016/S0006-291X(02)00436-9                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.0                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 10.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 82.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 5835                           
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 SET) : 0.220                           
REMARK   3   FREE R VALUE                     : 0.289                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.700                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 626                             
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           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
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            : 1582                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 2                                       
REMARK   3   SOLVENT ATOMS            : 63                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.009                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.44                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1JR9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 17-AUG-01.                  
REMARK 100 THE RCSB ID CODE IS RCSB014097.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 03-MAR-99                          
REMARK 200  TEMPERATURE           (KELVIN) : 298                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : SEALED TUBE                        
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : OTHER                              
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : GRAPHITE                           
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 5995                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 82.6                               
REMARK 200  DATA REDUNDANCY                : 18.700                             
REMARK 200  R MERGE                    (I) : 0.09500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 19.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.88                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 53.8                               
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         : 3.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: PDB ENTRY 3MDS                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 59.45                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.03                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG4000, SODIUM CACODYLATE, ZINC         
REMARK 280  ACETATE, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE         
REMARK 280  281K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 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+1/2,X+1/2,Z+3/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+3/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
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       31.76350            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       46.56000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       46.56000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       47.64525            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       46.56000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       46.56000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       15.88175            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       46.56000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       46.56000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       47.64525            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       46.56000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       46.56000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       15.88175            
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        0.00000            
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       31.76350            
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 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        0.00000            
REMARK 350   BIOMT2   2  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       63.52700            
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     1                                                      
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     LYS A   2    CD   CE   NZ                                        
REMARK 470     LYS A 108    CB   CG   CD   CE   NZ                              
REMARK 470     LYS A 114    CB   CG   CD   CE   NZ                              
REMARK 470     ASN A 138    CB   CG   OD1  ND2                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A 126   NE  -  CZ  -  NH2 ANGL. DEV. =   3.7 DEGREES          
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    PRO A   9        4.11    -62.59                                   
REMARK 500    LEU A  15       11.54   -152.85                                   
REMARK 500    THR A  18      -73.30    -73.12                                   
REMARK 500    LYS A  21      -34.06    -37.35                                   
REMARK 500    LYS A  30      -86.53   -115.67                                   
REMARK 500    HIS A  31      -75.14    -44.34                                   
REMARK 500    LEU A  39      -70.90    -63.41                                   
REMARK 500    GLU A  47      -74.92    -35.83                                   
REMARK 500    LYS A  50       -5.00    -51.89                                   
REMARK 500    SER A  59      -78.92    -51.83                                   
REMARK 500    ARG A  73      -79.23    -73.97                                   
REMARK 500    LEU A  88       38.95    -93.31                                   
REMARK 500    SER A  90      138.87   -172.37                                   
REMARK 500    LYS A 108      -96.07    -62.25                                   
REMARK 500    VAL A 135      175.34    -56.06                                   
REMARK 500    ASN A 138     -131.86     76.10                                   
REMARK 500    ILE A 148     -121.53     40.51                                   
REMARK 500    ILE A 160      -10.75   -146.26                                   
REMARK 500    TYR A 170      -15.15   -160.21                                   
REMARK 500    GLN A 175     -122.79     49.82                                   
REMARK 500    ALA A 201      -70.05    -48.29                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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 204  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  27   NE2                                                    
REMARK 620 2 HIS A  82   NE2  85.2                                              
REMARK 620 3 ASP A 164   OD2  91.8  76.7                                        
REMARK 620 4 HIS A 168   NE2  92.6 146.4 136.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 205  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  46   ND1                                                    
REMARK 620 2 HOH A 206   O   129.8                                              
REMARK 620 3 HOH A 207   O   108.8  79.3                                        
REMARK 620 4 ASP A 180   OD1  95.8 100.9 147.9                                  
REMARK 620 5 ASP A 180   OD2  97.0 131.0 100.9  54.6                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MN A 204                  
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 205                  
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 A sequence database reference for this protein does                  
REMARK 999  not currently exist.                                                
DBREF  1JR9 A    1   202  UNP    Q7SIC3   Q7SIC3_BACHA     1    202             
SEQRES   1 A  202  ALA LYS PHE GLU LEU PRO GLU LEU PRO TYR ALA TYR ASP          
SEQRES   2 A  202  ALA LEU GLU PRO THR ILE ASP LYS GLU THR MET ASN ILE          
SEQRES   3 A  202  HIS HIS THR LYS HIS HIS ASN THR TYR VAL THR LYS LEU          
SEQRES   4 A  202  ASN GLY ALA LEU GLU GLY HIS GLU ASP LEU LYS ASN LYS          
SEQRES   5 A  202  SER LEU ASN ASP LEU ILE SER ASN LEU ASP ALA VAL PRO          
SEQRES   6 A  202  GLU ASN ILE ARG THR ALA VAL ARG ASN ASN GLY GLY GLY          
SEQRES   7 A  202  HIS ALA ASN HIS SER LEU PHE TRP LYS LEU MET SER PRO          
SEQRES   8 A  202  ASN GLY GLY GLY LYS PRO THR GLY GLU VAL ALA ASP LYS          
SEQRES   9 A  202  ILE ASN ASP LYS TYR GLY SER PHE GLU LYS PHE GLN GLU          
SEQRES  10 A  202  GLU PHE ALA ALA ALA ALA ALA GLY ARG PHE GLY SER GLY          
SEQRES  11 A  202  TRP ALA TRP LEU VAL VAL ASN ASN GLY GLU ILE GLU ILE          
SEQRES  12 A  202  MET SER THR PRO ILE GLN ASP ASN PRO LEU MET GLU GLY          
SEQRES  13 A  202  LYS LYS PRO ILE LEU GLY LEU ASP VAL TRP GLU HIS ALA          
SEQRES  14 A  202  TYR TYR LEU LYS TYR GLN ASN LYS ARG PRO ASP TYR ILE          
SEQRES  15 A  202  SER ALA PHE TRP ASN VAL VAL ASN TRP ASP GLU VAL ALA          
SEQRES  16 A  202  ALA GLN TYR SER GLN ALA ALA                                  
HET     MN  A 204       1                                                       
HET     ZN  A 205       1                                                       
HETNAM      MN MANGANESE (II) ION                                               
HETNAM      ZN ZINC ION                                                         
FORMUL   2   MN    MN 2+                                                        
FORMUL   3   ZN    ZN 2+                                                        
FORMUL   4  HOH   *63(H2 O)                                                     
HELIX    1   1 ASP A   20  LYS A   30  1                                  11    
HELIX    2   2 LYS A   30  GLY A   41  1                                  12    
HELIX    3   3 HIS A   46  ASN A   51  1                                   6    
HELIX    4   4 SER A   53  ASN A   60  1                                   8    
HELIX    5   5 PRO A   65  LEU A   88  1                                  24    
HELIX    6   6 GLY A   99  GLY A  110  1                                  12    
HELIX    7   7 SER A  111  ARG A  126  1                                  16    
HELIX    8   8 ASN A  151  GLY A  156  5                                   6    
HELIX    9   9 TRP A  166  TYR A  170  5                                   5    
HELIX   10  10 LYS A  177  VAL A  189  1                                  13    
HELIX   11  11 ASN A  190  ALA A  202  1                                  13    
SHEET    1   A 3 MET A 144  PRO A 147  0                                        
SHEET    2   A 3 GLY A 130  TRP A 133 -1  N  TRP A 131   O  THR A 146           
SHEET    3   A 3 GLY A 162  ASP A 164 -1  O  LEU A 163   N  ALA A 132           
LINK        MN    MN A 204                 NE2 HIS A  27     1555   1555  1.99  
LINK        MN    MN A 204                 NE2 HIS A  82     1555   1555  2.12  
LINK        MN    MN A 204                 OD2 ASP A 164     1555   1555  2.12  
LINK        MN    MN A 204                 NE2 HIS A 168     1555   1555  1.92  
LINK        ZN    ZN A 205                 ND1 HIS A  46     1555   1555  2.45  
LINK        ZN    ZN A 205                 O   HOH A 206     1555   1555  2.34  
LINK        ZN    ZN A 205                 O   HOH A 207     1555   1555  2.33  
LINK        ZN    ZN A 205                 OD1 ASP A 180     1555   5655  2.64  
LINK        ZN    ZN A 205                 OD2 ASP A 180     1555   5655  2.12  
SITE     1 AC1  4 HIS A  27  HIS A  82  ASP A 164  HIS A 168                    
SITE     1 AC2  4 HIS A  46  ASP A 180  HOH A 206  HOH A 207                    
CRYST1   93.120   93.120   63.527  90.00  90.00  90.00 P 43 21 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      0.010739  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010739  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015741        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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