GenomeNet

Database: PDB
Entry: 2WWN
LinkDB: 2WWN
Original site: 2WWN 
HEADER    OXIDOREDUCTASE                          26-OCT-09   2WWN              
TITLE     YERSINIA PSEUDOTUBERCULOSIS SUPEROXIDE DISMUTASE C WITH               
TITLE    2 BOUND AZIDE                                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUPEROXIDE DISMUTASE [CU-ZN];                              
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: SUPEROXIDE DISMUTASE C;                                     
COMPND   5 EC: 1.15.1.1;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: YERSINIA PSEUDOTUBERCULOSIS;                    
SOURCE   3 ORGANISM_TAXID: 633;                                                 
SOURCE   4 STRAIN: IP32953;                                                     
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   8 EXPRESSION_SYSTEM_VARIANT: STAR;                                     
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PGEX-6P                                   
KEYWDS    METAL-BINDING, OXIDOREDUCTASE                                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.K.BASAK,M.L.DUFFIELD,C.E.NAYLOR,J.HUYET,R.W.TITBALL                 
REVDAT   1   03-NOV-10 2WWN    0                                                
SPRSDE     03-NOV-10 2WWN      2WN1                                             
JRNL        AUTH   J.HUYET,C.E.NAYLOR,R.W.TITBALL,H.BULLIFENT,N.WALKER,         
JRNL        AUTH 2 H.E.JONES,M.L.DUFFIED,A.K.BASAK                              
JRNL        TITL   CRYSTAL STRUCTURE OF THE YERSINIA PSEUDOTUBERCULOSIS         
JRNL        TITL 2 SUPEROXIDE DISMUTASE (SODC)                                  
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.60 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) : 2.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.812                         
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.95                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.94                          
REMARK   3   NUMBER OF REFLECTIONS             : 13886                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.1882                          
REMARK   3   R VALUE            (WORKING SET) : 0.1859                          
REMARK   3   FREE R VALUE                     : 0.2320                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 698                             
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 41.8177 -  4.4446    1.00     2774   127  0.1663 0.1982        
REMARK   3     2  4.4446 -  3.5284    1.00     2630   135  0.1637 0.1995        
REMARK   3     3  3.5284 -  3.0825    1.00     2583   165  0.1944 0.2612        
REMARK   3     4  3.0825 -  2.8008    1.00     2604   137  0.2006 0.3010        
REMARK   3     5  2.8008 -  2.6000    1.00     2597   134  0.2175 0.2528        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : 0.321                                         
REMARK   3   B_SOL              : 34.741                                        
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.46             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.80            
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 27.9                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 47.0                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 5.8506                                               
REMARK   3    B22 (A**2) : 5.8506                                               
REMARK   3    B33 (A**2) : -11.7011                                             
REMARK   3    B12 (A**2) : -0.0000                                              
REMARK   3    B13 (A**2) : -0.0000                                              
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      :  0.004           2285                                  
REMARK   3   ANGLE     :  0.870           3115                                  
REMARK   3   CHIRALITY :  0.052            350                                  
REMARK   3   PLANARITY :  0.008            417                                  
REMARK   3   DIHEDRAL  : 14.771            791                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 2                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN A                                                
REMARK   3    ORIGIN FOR THE GROUP (A):  47.1062 -10.3839   8.2765              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4326 T22:   0.3802                                     
REMARK   3      T33:   0.2704 T12:  -0.0863                                     
REMARK   3      T13:   0.0361 T23:  -0.0287                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0339 L22:   1.6162                                     
REMARK   3      L33:   2.6515 L12:  -0.5257                                     
REMARK   3      L13:   0.0976 L23:  -0.1610                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0381 S12:  -0.1879 S13:   0.0542                       
REMARK   3      S21:   0.2580 S22:  -0.2102 S23:   0.0401                       
REMARK   3      S31:  -0.1544 S32:   0.0430 S33:   0.0002                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN B                                                
REMARK   3    ORIGIN FOR THE GROUP (A):  33.8735 -16.4601 -14.6077              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3644 T22:   0.3180                                     
REMARK   3      T33:   0.4128 T12:  -0.0527                                     
REMARK   3      T13:  -0.0652 T23:  -0.0532                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5903 L22:   1.5812                                     
REMARK   3      L33:   2.3712 L12:  -0.5099                                     
REMARK   3      L13:  -0.4877 L23:   0.4752                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0035 S12:   0.0010 S13:  -0.0541                       
REMARK   3      S21:  -0.2231 S22:  -0.1699 S23:   0.5203                       
REMARK   3      S31:   0.1600 S32:  -0.2127 S33:   0.0000                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : 1                                           
REMARK   3   NCS GROUP : 1                                                      
REMARK   3    NCS OPERATOR : 1                                                  
REMARK   3     REFERENCE SELECTION: CHAIN A AND (RESSEQ 7:11 OR RESSEQ 13:18    
REMARK   3                          OR RESSEQ 20:41 OR RESSEQ 43:56 OR RESSEQ   
REMARK   3                          58:64 OR RESSEQ 78:94 OR  RESSEQ 96:143 OR  
REMARK   3                          OR RESSEQ 145:145 145:145 OR RESSEQ 147:160)
REMARK   3     SELECTION          : CHAIN B AND (RESSEQ 7:11 OR RESSEQ 13:18    
REMARK   3                          OR RESSEQ 20:41 OR RESSEQ 43:56 OR RESSEQ   
REMARK   3                          58:64 OR RESSEQ 78:94 OR RESSEQ 96:143 OR   
REMARK   3                           RESSEQ 145:145 OR RESSEQ 147:160)          
REMARK   3     ATOM PAIRS NUMBER  : 945                                         
REMARK   3     RMSD               : 0.075                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2WWN COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-OCT-09.                  
REMARK 100 THE PDBE ID CODE IS EBI-41225.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 05-MAR-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
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) : 1.0332                             
REMARK 200  MONOCHROMATOR                  : SILICON (311)                      
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 13914                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.60                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 8.7                                
REMARK 200  R MERGE                    (I) : 0.10                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.80                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.74                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 8.9                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.60                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.90                               
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: PDB ENTRY 1ESO                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 56                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.8                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M MES-NAOH, PH 6.5, 0.2M              
REMARK 280  ZNSO4, 25% PEG-MME 550, 10MM NA AZIDE                               
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+2/3                                           
REMARK 290       6555   -X,-X+Y,-Z+1/3                                          
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       27.23867            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       54.47733            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       54.47733            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       27.23867            
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: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2180 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 13210 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -111.6 KCAL/MOL                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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 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 B2017   LIES ON A SPECIAL POSITION.                         
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ASN A    -7                                                      
REMARK 465     MET A    -6                                                      
REMARK 465     ALA A    -5                                                      
REMARK 465     GLY A    -4                                                      
REMARK 465     MET A    -3                                                      
REMARK 465     ASN A    -2                                                      
REMARK 465     ASP A    -1                                                      
REMARK 465     LYS A     0                                                      
REMARK 465     ALA A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     MET A     3                                                      
REMARK 465     ASN B    -7                                                      
REMARK 465     MET B    -6                                                      
REMARK 465     ALA B    -5                                                      
REMARK 465     GLY B    -4                                                      
REMARK 465     MET B    -3                                                      
REMARK 465     ASN B    -2                                                      
REMARK 465     ASP B    -1                                                      
REMARK 465     LYS B     0                                                      
REMARK 465     ALA B     1                                                      
REMARK 465     SER B     2                                                      
REMARK 465     MET B     3                                                      
REMARK 465     ASN B     4                                                      
REMARK 465     ASP B     5                                                      
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   6    CG   CD   CE   NZ                                   
REMARK 470     LYS A  23    CE   NZ                                             
REMARK 470     LYS A  58    CE   NZ                                             
REMARK 470     LYS A  66    CG   CD   CE   NZ                                   
REMARK 470     LYS A  69    CG   CD   CE   NZ                                   
REMARK 470     LYS A  84    CD   CE   NZ                                        
REMARK 470     GLU A 161    CG   CD   OE1  OE2                                  
REMARK 470     LYS B   6    CG   CD   CE   NZ                                   
REMARK 470     LYS B  23    CG   CD   CE   NZ                                   
REMARK 470     LYS B  58    CE   NZ                                             
REMARK 470     LYS B  66    CG   CD   CE   NZ                                   
REMARK 470     ASP B  67    CG   OD1  OD2                                       
REMARK 470     LYS B  69    CG   CD   CE   NZ                                   
REMARK 470     LYS B  84    CD   CE   NZ                                        
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    ASP A   5      138.09     65.60                                   
REMARK 500    PRO A  59       47.20    -74.83                                   
REMARK 500    ALA A  73       11.52     58.08                                   
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                              ZN A1162  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 135   NE2                                                    
REMARK 620 2 HIS A  54   ND1  91.0                                              
REMARK 620 3 HIS A  56   NE2 112.1 130.0                                        
REMARK 620 4 HIS A  79   NE2 145.2  83.9  97.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A1163  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A 100   OD1                                                    
REMARK 620 2 HIS A  79   ND1 123.4                                              
REMARK 620 3 HIS A  88   ND1  99.4  99.1                                        
REMARK 620 4 HIS A  97   ND1 121.5  92.2 120.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A1164  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 130   NE2                                                    
REMARK 620 2 HOH A2064   O   176.2                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A1165  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 144   NE2                                                    
REMARK 620 2 HIS B 144   NE2  78.5                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A1166  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS B 130   NE2                                                    
REMARK 620 2 HOH A2067   O   102.6                                              
REMARK 620 3 ASP A   5   OD2 101.1  77.5                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN B1162  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS B 135   NE2                                                    
REMARK 620 2 HIS B  79   NE2 152.8                                              
REMARK 620 3 HIS B  56   NE2 103.4  95.1                                        
REMARK 620 4 HIS B  54   ND1  96.9  83.0 135.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN B1163  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS B  79   ND1                                                    
REMARK 620 2 HIS B  88   ND1 108.2                                              
REMARK 620 3 HIS B  97   ND1  98.7 121.4                                        
REMARK 620 4 ASP B 100   OD1 115.0  93.1 121.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  ZN A1162                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  ZN B1162                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  ZN A1163                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  ZN A1164                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  ZN A1165                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  ZN B1163                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  ZN A1166                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MES A1167                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AZI B1164                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AZI B1165                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2WWO   RELATED DB: PDB                                   
REMARK 900  YERSINIA PSEUDOTUBERCULOSIS SUPEROXIDE DISMUTASE C                  
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 SEQUENCE CONTAINS SIGNAL PEPTIDE NOT PRESENT IN MATURE               
REMARK 999 PROTEIN                                                              
DBREF  2WWN A   -7   161  UNP    Q66ED7   Q66ED7_YERPS    21    189             
DBREF  2WWN B   -7   161  UNP    Q66ED7   Q66ED7_YERPS    21    189             
SEQRES   1 A  169  ASN MET ALA GLY MET ASN ASP LYS ALA SER MET ASN ASP          
SEQRES   2 A  169  LYS ALA SER MET THR VAL LYS ILE ASN GLU SER LEU PRO          
SEQRES   3 A  169  GLN GLY ASN GLY LYS ALA LEU GLY THR VAL THR VAL THR          
SEQRES   4 A  169  GLU THR ALA TYR GLY LEU LEU PHE THR PRO HIS LEU THR          
SEQRES   5 A  169  GLY LEU ALA PRO GLY ILE HIS GLY PHE HIS LEU HIS GLU          
SEQRES   6 A  169  LYS PRO SER CYS ALA PRO GLY MET LYS ASP GLY LYS ALA          
SEQRES   7 A  169  VAL PRO ALA LEU ALA ALA GLY GLY HIS LEU ASP PRO ASN          
SEQRES   8 A  169  LYS THR GLY VAL HIS LEU GLY PRO TYR ASN ASP LYS GLY          
SEQRES   9 A  169  HIS LEU GLY ASP LEU PRO GLY LEU VAL VAL ASN ALA ASP          
SEQRES  10 A  169  GLY THR ALA THR TYR PRO VAL LEU ALA PRO ARG LEU LYS          
SEQRES  11 A  169  SER LEU SER GLU VAL LYS GLN HIS ALA LEU MET ILE HIS          
SEQRES  12 A  169  ALA GLY GLY ASP ASN TYR SER ASP HIS PRO MET PRO LEU          
SEQRES  13 A  169  GLY GLY GLY GLY ALA ARG MET ALA CYS GLY VAL ILE GLU          
SEQRES   1 B  169  ASN MET ALA GLY MET ASN ASP LYS ALA SER MET ASN ASP          
SEQRES   2 B  169  LYS ALA SER MET THR VAL LYS ILE ASN GLU SER LEU PRO          
SEQRES   3 B  169  GLN GLY ASN GLY LYS ALA LEU GLY THR VAL THR VAL THR          
SEQRES   4 B  169  GLU THR ALA TYR GLY LEU LEU PHE THR PRO HIS LEU THR          
SEQRES   5 B  169  GLY LEU ALA PRO GLY ILE HIS GLY PHE HIS LEU HIS GLU          
SEQRES   6 B  169  LYS PRO SER CYS ALA PRO GLY MET LYS ASP GLY LYS ALA          
SEQRES   7 B  169  VAL PRO ALA LEU ALA ALA GLY GLY HIS LEU ASP PRO ASN          
SEQRES   8 B  169  LYS THR GLY VAL HIS LEU GLY PRO TYR ASN ASP LYS GLY          
SEQRES   9 B  169  HIS LEU GLY ASP LEU PRO GLY LEU VAL VAL ASN ALA ASP          
SEQRES  10 B  169  GLY THR ALA THR TYR PRO VAL LEU ALA PRO ARG LEU LYS          
SEQRES  11 B  169  SER LEU SER GLU VAL LYS GLN HIS ALA LEU MET ILE HIS          
SEQRES  12 B  169  ALA GLY GLY ASP ASN TYR SER ASP HIS PRO MET PRO LEU          
SEQRES  13 B  169  GLY GLY GLY GLY ALA ARG MET ALA CYS GLY VAL ILE GLU          
HET     ZN  A1162       1                                                       
HET     ZN  B1162       1                                                       
HET     ZN  A1163       1                                                       
HET     ZN  A1164       1                                                       
HET     ZN  A1165       1                                                       
HET     ZN  B1163       1                                                       
HET     ZN  A1166       1                                                       
HET    MES  A1167      12                                                       
HET    AZI  B1164       3                                                       
HET    AZI  B1165       3                                                       
HETNAM      ZN ZINC ION                                                         
HETNAM     MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID                             
HETNAM     AZI AZIDE ION                                                        
FORMUL   3   ZN    7(ZN 2+)                                                     
FORMUL   4  MES    C6 H13 N O4 S                                                
FORMUL   5  AZI    2(N3 1-)                                                     
FORMUL   6  HOH   *132(H2 O)                                                    
HELIX    1   1 ALA A   73  GLY A   77  5                                   5    
HELIX    2   2 SER A  123  VAL A  127  5                                   5    
HELIX    3   3 MET A  146  GLY A  151  5                                   6    
HELIX    4   4 ALA B   73  GLY B   77  5                                   5    
HELIX    5   5 SER B  123  VAL B  127  5                                   5    
HELIX    6   6 MET B  146  GLY B  151  5                                   6    
SHEET    1  AA 7 PHE A  53  HIS A  56  0                                        
SHEET    2  AA 7 HIS A 130  HIS A 135 -1  O  ALA A 131   N  HIS A  56           
SHEET    3  AA 7 ARG A 154  ILE A 160 -1  N  MET A 155   O  ILE A 134           
SHEET    4  AA 7 SER A   8  SER A  16 -1  O  ASN A  14   N  CYS A 157           
SHEET    5  AA 7 ASN A  21  THR A  33 -1  N  GLY A  22   O  GLU A  15           
SHEET    6  AA 7 GLY A  36  LEU A  43 -1  O  GLY A  36   N  THR A  33           
SHEET    7  AA 7 VAL A 116  ALA A 118 -1  O  VAL A 116   N  PHE A  39           
SHEET    1  AB 2 GLY A  49  HIS A  51  0                                        
SHEET    2  AB 2 LEU A 104  VAL A 106 -1  O  LEU A 104   N  HIS A  51           
SHEET    1  AC 2 GLY A  64  LYS A  66  0                                        
SHEET    2  AC 2 LYS A  69  VAL A  71 -1  O  LYS A  69   N  LYS A  66           
SHEET    1  BA 7 PHE B  53  HIS B  56  0                                        
SHEET    2  BA 7 ALA B 131  HIS B 135 -1  O  ALA B 131   N  HIS B  56           
SHEET    3  BA 7 ARG B 154  VAL B 159 -1  N  MET B 155   O  ILE B 134           
SHEET    4  BA 7 SER B   8  SER B  16 -1  O  ASN B  14   N  CYS B 157           
SHEET    5  BA 7 ASN B  21  THR B  33 -1  N  GLY B  22   O  GLU B  15           
SHEET    6  BA 7 GLY B  36  LEU B  43 -1  O  GLY B  36   N  THR B  33           
SHEET    7  BA 7 VAL B 116  ALA B 118 -1  O  VAL B 116   N  PHE B  39           
SHEET    1  BB 2 GLY B  49  HIS B  51  0                                        
SHEET    2  BB 2 LEU B 104  VAL B 106 -1  O  LEU B 104   N  HIS B  51           
SHEET    1  BC 2 GLY B  64  LYS B  66  0                                        
SHEET    2  BC 2 LYS B  69  VAL B  71 -1  O  LYS B  69   N  LYS B  66           
SSBOND   1 CYS A   61    CYS A  157                          1555   1555  2.03  
SSBOND   2 CYS B   61    CYS B  157                          1555   1555  2.04  
LINK        ZN    ZN A1162                 NE2 HIS A 135     1555   1555  2.20  
LINK        ZN    ZN A1162                 ND1 HIS A  54     1555   1555  2.35  
LINK        ZN    ZN A1162                 NE2 HIS A  56     1555   1555  2.30  
LINK        ZN    ZN A1162                 NE2 HIS A  79     1555   1555  2.20  
LINK        ZN    ZN A1163                 OD1 ASP A 100     1555   1555  2.12  
LINK        ZN    ZN A1163                 ND1 HIS A  79     1555   1555  2.33  
LINK        ZN    ZN A1163                 ND1 HIS A  88     1555   1555  2.26  
LINK        ZN    ZN A1163                 ND1 HIS A  97     1555   1555  2.36  
LINK        ZN    ZN A1164                 NE2 HIS A 130     1555   1555  2.21  
LINK        ZN    ZN A1164                 O   HOH A2064     1555   1555  2.44  
LINK        ZN    ZN A1165                 NE2 HIS A 144     1555   1555  2.17  
LINK        ZN    ZN A1165                 NE2 HIS B 144     1555   4655  2.28  
LINK        ZN    ZN A1166                 O   HOH A2067     1555   1555  2.42  
LINK        ZN    ZN A1166                 OD2 ASP A   5     1555   1555  2.03  
LINK        ZN    ZN A1166                 NE2 HIS B 130     1555   2545  2.10  
LINK        ZN    ZN B1162                 NE2 HIS B  79     1555   1555  2.22  
LINK        ZN    ZN B1162                 NE2 HIS B  56     1555   1555  2.34  
LINK        ZN    ZN B1162                 ND1 HIS B  54     1555   1555  2.31  
LINK        ZN    ZN B1162                 NE2 HIS B 135     1555   1555  2.25  
LINK        ZN    ZN B1163                 ND1 HIS B  88     1555   1555  2.20  
LINK        ZN    ZN B1163                 ND1 HIS B  97     1555   1555  2.37  
LINK        ZN    ZN B1163                 OD1 ASP B 100     1555   1555  2.14  
LINK        ZN    ZN B1163                 ND1 HIS B  79     1555   1555  2.19  
CISPEP   1 HIS A  144    PRO A  145          0         2.46                     
CISPEP   2 HIS B  144    PRO B  145          0         2.79                     
SITE     1 AC1  4 HIS A  54  HIS A  56  HIS A  79  HIS A 135                    
SITE     1 AC2  4 HIS B  54  HIS B  56  HIS B  79  HIS B 135                    
SITE     1 AC3  4 HIS A  79  HIS A  88  HIS A  97  ASP A 100                    
SITE     1 AC4  4 HIS A 130  HOH A2064  HOH A2065  HOH A2066                    
SITE     1 AC5  2 HIS A 144  HIS B 144                                          
SITE     1 AC6  4 HIS B  79  HIS B  88  HIS B  97  ASP B 100                    
SITE     1 AC7  4 ASN A   4  ASP A   5  HOH A2067  HIS B 130                    
SITE     1 AC8  5 ASN A 140  THR B  29  HIS B  42  THR B 113                    
SITE     2 AC8  5 HOH B2016                                                     
SITE     1 AC9  1 THR B  31                                                     
SITE     1 BC1  3 LEU B  46  HOH B2064  HOH B2065                               
CRYST1   96.561   96.561   81.716  90.00  90.00 120.00 P 31 2 1     12          
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      0.010356  0.005979  0.000000        0.00000                         
SCALE2      0.000000  0.011958  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012238        0.00000                         
MTRIX1   1  0.401830 -0.672470 -0.621540       13.36260    1                    
MTRIX2   1 -0.686610 -0.670360  0.281400        6.77134    1                    
MTRIX3   1 -0.605890  0.313680 -0.731090       23.20671    1                    
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system