GenomeNet

Database: PDB
Entry: 3TJT
LinkDB: 3TJT
Original site: 3TJT 
HEADER    OXIDOREDUCTASE                          25-AUG-11   3TJT              
TITLE     CRYSTAL STRUCTURE ANALYSIS OF THE SUPEROXIDE DISMUTASE FROM           
TITLE    2 CLOSTRIDIUM DIFFICILE                                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUPEROXIDE DISMUTASE;                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 27-234;                                       
COMPND   5 EC: 1.15.1.1;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM DIFFICILE;                          
SOURCE   3 ORGANISM_TAXID: 272563;                                              
SOURCE   4 STRAIN: 630;                                                         
SOURCE   5 GENE: CD630_16310, SODA, YP_001088132.1;                             
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: ROSSETA(DE3)PLYS S;                        
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PMAL-C2X                                  
KEYWDS    SUPEROXIDE DISMUTASE, METAL ION BINDING, ROSSMANN FOLD,               
KEYWDS   2 OXIDOREDUCTASE                                                       
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    W.LI,C.LEI,T.L.YING,H.F.WANG,X.S.TAN                                  
REVDAT   1   29-AUG-12 3TJT    0                                                
JRNL        AUTH   W.LI,C.LEI,T.L.YING,H.F.WANG,X.S.TAN                         
JRNL        TITL   CRYSTAL STRUCTURE OF THE SUPEROXIDE DISMUTASE FROM           
JRNL        TITL 2 CLOSTRIDIUM DIFFICILE                                        
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.5_2)                        
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.79                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.110                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 93.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 40736                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.181                           
REMARK   3   R VALUE            (WORKING SET) : 0.180                           
REMARK   3   FREE R VALUE                     : 0.203                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.570                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1946                            
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 40.7978 -  4.3387    0.78     2685   128  0.1856 0.1951        
REMARK   3     2  4.3387 -  3.4443    0.78     2517   121  0.1629 0.1836        
REMARK   3     3  3.4443 -  3.0091    0.96     3032   144  0.1780 0.1986        
REMARK   3     4  3.0091 -  2.7341    0.99     3083   146  0.1815 0.1954        
REMARK   3     5  2.7341 -  2.5381    0.98     3049   145  0.1843 0.2095        
REMARK   3     6  2.5381 -  2.3885    0.98     3035   146  0.1792 0.1968        
REMARK   3     7  2.3885 -  2.2689    0.98     3025   144  0.1780 0.2037        
REMARK   3     8  2.2689 -  2.1701    0.97     2965   140  0.1678 0.2186        
REMARK   3     9  2.1701 -  2.0866    0.97     2969   145  0.1706 0.1919        
REMARK   3    10  2.0866 -  2.0146    0.97     2950   140  0.1735 0.2289        
REMARK   3    11  2.0146 -  1.9516    0.96     2923   142  0.1828 0.1991        
REMARK   3    12  1.9516 -  1.8958    0.94     2870   138  0.1922 0.2079        
REMARK   3    13  1.8958 -  1.8459    0.93     2801   136  0.1936 0.2369        
REMARK   3    14  1.8459 -  1.8009    0.91     2767   131  0.1947 0.2248        
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              : 0.37                                          
REMARK   3   B_SOL              : 38.25                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.170            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 16.690           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 30.70                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 30.70                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.26460                                             
REMARK   3    B22 (A**2) : -0.26460                                             
REMARK   3    B33 (A**2) : 0.52920                                              
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  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      :  0.006           1717                                  
REMARK   3   ANGLE     :  0.979           2330                                  
REMARK   3   CHIRALITY :  0.074            241                                  
REMARK   3   PLANARITY :  0.005            300                                  
REMARK   3   DIHEDRAL  : 17.172            616                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: USED WEIGHTED FULL MATRIX LEAST SQUARES   
REMARK   3  PROCEDURE                                                           
REMARK   4                                                                      
REMARK   4 3TJT COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 07-SEP-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB067565.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 23-NOV-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.8                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRF                               
REMARK 200  BEAMLINE                       : BL17U                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9795                             
REMARK 200  MONOCHROMATOR                  : SI 111 CHANNEL                     
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 42617                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.790                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 3.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.4                               
REMARK 200  DATA REDUNDANCY                : 20.000                             
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.13300                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 22.9000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.83                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 21.40                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.36000                            
REMARK 200  R SYM FOR SHELL            (I) : 0.38600                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 12.600                             
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASES                                                
REMARK 200 STARTING MODEL: PDB ENTRY 2RCV                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 74.56                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.83                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2M SODIUM CITRATE DIHYDROGEN, 20%      
REMARK 280  PEG 3350, PH 7.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 289K   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65 2 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+2/3                                            
REMARK 290       3555   -X+Y,-X,Z+1/3                                           
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+1/6                                            
REMARK 290       6555   X-Y,X,Z+5/6                                             
REMARK 290       7555   Y,X,-Z+2/3                                              
REMARK 290       8555   X-Y,-Y,-Z                                               
REMARK 290       9555   -X,-X+Y,-Z+1/3                                          
REMARK 290      10555   -Y,-X,-Z+1/6                                            
REMARK 290      11555   -X+Y,Y,-Z+1/2                                           
REMARK 290      12555   X,X-Y,-Z+5/6                                            
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      167.75400            
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       83.87700            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000      125.81550            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       41.93850            
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      209.69250            
REMARK 290   SMTRY1   7 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   7  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000      167.75400            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   9 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   9  0.000000  0.000000 -1.000000       83.87700            
REMARK 290   SMTRY1  10  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  10 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000       41.93850            
REMARK 290   SMTRY1  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000      125.81550            
REMARK 290   SMTRY1  12  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000      209.69250            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1720 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 18350 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2  0.500000  0.866025  0.000000       40.19950            
REMARK 350   BIOMT2   2  0.866025 -0.500000  0.000000      -69.62758            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      -41.93850            
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 A   2  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     PRO A    27                                                      
REMARK 465     GLU A    28                                                      
REMARK 465     LYS A   231                                                      
REMARK 465     SER A   232                                                      
REMARK 465     GLN A   233                                                      
REMARK 465     ASP A   234                                                      
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 127     -142.36     54.03                                   
REMARK 500    ASN A 177     -123.90     55.21                                   
REMARK 500    TYR A 199       -6.26   -143.35                                   
REMARK 500    GLN A 204     -127.54     47.96                                   
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                              FE A   1  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A 193   OD2                                                    
REMARK 620 2 HIS A  56   NE2  85.0                                              
REMARK 620 3 HIS A 197   NE2 121.5 101.5                                        
REMARK 620 4 HOH A   4   O    83.9 168.1  87.8                                  
REMARK 620 5 HIS A 111   NE2 111.8  88.7 126.3  91.6                            
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 FE A 1                    
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2RCV   RELATED DB: PDB                                   
REMARK 900 HOMOLOGUE                                                            
DBREF  3TJT A   27   234  UNP    Q186I6   Q186I6_CLOD6    27    234             
SEQRES   1 A  208  PRO GLU ASN ASN LYS PHE LYS VAL LYS PRO LEU PRO TYR          
SEQRES   2 A  208  ALA TYR ASP ALA LEU GLU PRO TYR ILE ASP LYS GLU THR          
SEQRES   3 A  208  MET LYS LEU HIS HIS ASP LYS HIS TYR GLN ALA TYR VAL          
SEQRES   4 A  208  ASP LYS LEU ASN ALA ALA LEU GLU LYS TYR PRO GLU LEU          
SEQRES   5 A  208  TYR ASN TYR SER LEU CYS GLU LEU LEU GLN ASN LEU ASP          
SEQRES   6 A  208  SER LEU PRO LYS ASP ILE ALA THR THR VAL ARG ASN ASN          
SEQRES   7 A  208  ALA GLY GLY ALA TYR ASN HIS LYS PHE PHE PHE ASP ILE          
SEQRES   8 A  208  MET THR PRO GLU LYS THR ILE PRO SER GLU SER LEU LYS          
SEQRES   9 A  208  GLU ALA ILE ASP ARG ASP PHE GLY SER PHE GLU LYS PHE          
SEQRES  10 A  208  LYS GLN GLU PHE GLN LYS SER ALA LEU ASP VAL PHE GLY          
SEQRES  11 A  208  SER GLY TRP ALA TRP LEU VAL ALA THR LYS ASP GLY LYS          
SEQRES  12 A  208  LEU SER ILE MET THR THR PRO ASN GLN ASP SER PRO VAL          
SEQRES  13 A  208  SER LYS ASN LEU THR PRO ILE ILE GLY LEU ASP VAL TRP          
SEQRES  14 A  208  GLU HIS ALA TYR TYR LEU LYS TYR GLN ASN ARG ARG ASN          
SEQRES  15 A  208  GLU TYR ILE ASP ASN TRP PHE ASN VAL VAL ASN TRP ASN          
SEQRES  16 A  208  GLY ALA LEU GLU ASN TYR LYS ASN LEU LYS SER GLN ASP          
HET     FE  A   1       1                                                       
HETNAM      FE FE (III) ION                                                     
FORMUL   2   FE    FE 3+                                                        
FORMUL   3  HOH   *361(H2 O)                                                    
HELIX    1   1 ASP A   49  LYS A   59  1                                  11    
HELIX    2   2 LYS A   59  GLU A   73  1                                  15    
HELIX    3   3 LYS A   74  TYR A   81  5                                   8    
HELIX    4   4 SER A   82  ASN A   89  1                                   8    
HELIX    5   5 LEU A   90  LEU A   93  5                                   4    
HELIX    6   6 PRO A   94  ASP A   96  5                                   3    
HELIX    7   7 ILE A   97  ILE A  117  1                                  21    
HELIX    8   8 SER A  126  GLY A  138  1                                  13    
HELIX    9   9 SER A  139  VAL A  154  1                                  16    
HELIX   10  10 SER A  180  ASN A  185  5                                   6    
HELIX   11  11 TRP A  195  ALA A  198  5                                   4    
HELIX   12  12 TYR A  199  GLN A  204  1                                   6    
HELIX   13  13 ARG A  206  PHE A  215  1                                  10    
HELIX   14  14 ASN A  219  ASN A  229  1                                  11    
SHEET    1   A 3 LEU A 170  PRO A 176  0                                        
SHEET    2   A 3 GLY A 158  ALA A 164 -1  N  TRP A 161   O  MET A 173           
SHEET    3   A 3 THR A 187  ASP A 193 -1  O  ILE A 189   N  LEU A 162           
LINK         OD2 ASP A 193                FE    FE A   1     1555   1555  1.92  
LINK         NE2 HIS A  56                FE    FE A   1     1555   1555  2.16  
LINK         NE2 HIS A 197                FE    FE A   1     1555   1555  2.19  
LINK        FE    FE A   1                 O   HOH A   4     1555   1555  2.23  
LINK         NE2 HIS A 111                FE    FE A   1     1555   1555  2.23  
CISPEP   1 GLU A   45    PRO A   46          0         4.40                     
SITE     1 AC1  5 HOH A   4  HIS A  56  HIS A 111  ASP A 193                    
SITE     2 AC1  5 HIS A 197                                                     
CRYST1   80.399   80.399  251.631  90.00  90.00 120.00 P 65 2 2     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      0.012438  0.007181  0.000000        0.00000                         
SCALE2      0.000000  0.014362  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.003974        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system