GenomeNet

Database: PDB
Entry: 4DHV
LinkDB: 4DHV
Original site: 4DHV 
HEADER    ELECTRON TRANSPORT                      30-JAN-12   4DHV              
TITLE     CRYSTAL STRUCTURE OF THE PYROCOCCUS FURIOSUS FERREDOXIN D14C VARIANT  
TITLE    2 CONTAINING THE HETEROMETALLIC [AGFE3S4] CLUSTER                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FERREDOXIN;                                                
COMPND   3 CHAIN: B, A;                                                         
COMPND   4 ENGINEERED: YES;                                                     
COMPND   5 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS;                            
SOURCE   3 ORGANISM_TAXID: 186497;                                              
SOURCE   4 STRAIN: DSM3638;                                                     
SOURCE   5 GENE: FDXA, FERREDOXIN, PF1909;                                      
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET3A                                     
KEYWDS    FERREDOXIN, PYROCOCCUS FURIOSUS, IRON-SULFUR PROTEIN, ELECTRON        
KEYWDS   2 TRANSPORT, HETEROMETALLIC, [AGFE3S4] CLUSTER, SILVER, ARTIFICIAL     
KEYWDS   3 METALLOPROTEIN                                                       
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    I.N.JAKAB-SIMON,H.E.M.CHRISTENSEN,L.T.HAAHR                           
REVDAT   4   07-MAR-18 4DHV    1       REMARK                                   
REVDAT   3   06-MAR-13 4DHV    1       JRNL                                     
REVDAT   2   06-FEB-13 4DHV    1       JRNL                                     
REVDAT   1   16-JAN-13 4DHV    0                                                
JRNL        AUTH   M.MARTIC,I.N.JAKAB-SIMON,L.T.HAAHR,W.R.HAGEN,H.E.CHRISTENSEN 
JRNL        TITL   HETEROMETALLIC [AGFE(3)S (4)] FERREDOXIN VARIANTS:           
JRNL        TITL 2 SYNTHESIS, CHARACTERIZATION, AND THE FIRST CRYSTAL STRUCTURE 
JRNL        TITL 3 OF AN ENGINEERED HETEROMETALLIC IRON-SULFUR PROTEIN.         
JRNL        REF    J.BIOL.INORG.CHEM.            V.  18   261 2013              
JRNL        REFN                   ISSN 0949-8257                               
JRNL        PMID   23296387                                                     
JRNL        DOI    10.1007/S00775-012-0971-3                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0110                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 24.66                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 9050                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.191                           
REMARK   3   R VALUE            (WORKING SET) : 0.188                           
REMARK   3   FREE R VALUE                     : 0.247                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.700                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 428                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.95                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.00                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 615                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 96.25                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2800                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 27                           
REMARK   3   BIN FREE R VALUE                    : 0.4130                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 988                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 44                                      
REMARK   3   SOLVENT ATOMS            : 98                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 19.88                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.00000                                              
REMARK   3    B22 (A**2) : 0.01000                                              
REMARK   3    B33 (A**2) : -0.01000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.208         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.183         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.137         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.862         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.936                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.883                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1071 ; 0.017 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1465 ; 1.700 ; 1.974       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   146 ; 5.364 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    46 ;32.845 ;28.696       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   184 ;15.526 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   168 ; 0.105 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   830 ; 0.008 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):   710 ; 0.942 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1159 ; 1.696 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   361 ; 2.984 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   306 ; 4.903 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   4                                                                      
REMARK   4 4DHV COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 31-JAN-12.                  
REMARK 100 THE DEPOSITION ID IS D_1000070348.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 03-JUN-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : MAX II                             
REMARK 200  BEAMLINE                       : I911-3                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97918                            
REMARK 200  MONOCHROMATOR                  : SI (111) DOUBLE CRYSTAL            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 225 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16141                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.950                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 25.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.5                               
REMARK 200  DATA REDUNDANCY                : 3.000                              
REMARK 200  R MERGE                    (I) : 0.07700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 7.6300                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.07                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.80                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.30600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.130                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 2Z8Q                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.80                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.11                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG600, MALONIC ACID/IMIDAZOL/BORIC      
REMARK 280  ACID BUFFER MIXTURE, [CO(NH3)6]CL3, PH 7.5, VAPOR DIFFUSION,        
REMARK 280  HANGING DROP, TEMPERATURE 277K, VAPOR DIFFUSION, HANGING DROP       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       22.55500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       27.19500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       24.66500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       27.19500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.55500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       24.66500            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1990 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 7100 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 1.0 KCAL/MOL                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, 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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500  AG1   0KA B   101     O    HOH B   249              1.82            
REMARK 500   O    HOH A   241     O    HOH A   245              1.99            
REMARK 500   S1   0KA B   101     O    HOH B   249              1.99            
REMARK 500   O    HOH B   233     O    HOH B   236              2.09            
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                             0KA B 101  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  56   SG                                                     
REMARK 620 2 0KA B 101   S2  121.8                                              
REMARK 620 3 0KA B 101   S4  109.8 103.1                                        
REMARK 620 4 0KA B 101   S1  107.1  98.1 117.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             0KA B 101  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  11   SG                                                     
REMARK 620 2 0KA B 101   S3  101.7                                              
REMARK 620 3 0KA B 101   S2  117.5 104.0                                        
REMARK 620 4 0KA B 101   S4  110.8 111.3 110.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             0KA B 101  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  17   SG                                                     
REMARK 620 2 0KA B 101   S3  108.1                                              
REMARK 620 3 0KA B 101   S2  115.4 108.8                                        
REMARK 620 4 0KA B 101   S1  110.5 112.6 101.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             0KA A 102  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  56   SG                                                     
REMARK 620 2 0KA A 102   S2  113.0                                              
REMARK 620 3 0KA A 102   S4  103.7  97.1                                        
REMARK 620 4 0KA A 102   S1  112.9 109.9 119.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             0KA B 101  AG1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  14   SG                                                     
REMARK 620 2 0KA B 101   S3  119.3                                              
REMARK 620 3 0KA B 101   S1  112.9  83.2                                        
REMARK 620 4 0KA B 101   S4  144.2  86.5  93.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             0KA A 102  AG1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  14   SG                                                     
REMARK 620 2 0KA A 102   S3  123.4                                              
REMARK 620 3 0KA A 102   S1  107.0  84.3                                        
REMARK 620 4 0KA A 102   S4  141.5  89.2  95.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             0KA A 102  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  11   SG                                                     
REMARK 620 2 0KA A 102   S3  106.4                                              
REMARK 620 3 0KA A 102   S2  112.5 107.4                                        
REMARK 620 4 0KA A 102   S4  114.6 110.5 105.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             0KA A 102  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  17   SG                                                     
REMARK 620 2 0KA A 102   S3  114.7                                              
REMARK 620 3 0KA A 102   S2  118.9 103.3                                        
REMARK 620 4 0KA A 102   S1  104.9 108.8 105.7                                  
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 0KA B 101                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NCO B 102                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NCO A 101                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 0KA A 102                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NCO A 103                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NCO A 104                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2Z8Q   RELATED DB: PDB                                   
REMARK 900 PF FD D14C MUTANT WITH [FE4S4] CLUSTER                               
REMARK 900 RELATED ID: 3PNI   RELATED DB: PDB                                   
REMARK 900 PF FD D14C MUTANT WITH [FE3S4] CLUSTER                               
REMARK 900 RELATED ID: 1SJ1   RELATED DB: PDB                                   
REMARK 900 PF FD WT                                                             
DBREF  4DHV B    1    66  UNP    P29603   FER_PYRFU        2     67             
DBREF  4DHV A    1    66  UNP    P29603   FER_PYRFU        2     67             
SEQADV 4DHV CYS B   14  UNP  P29603    ASP    15 ENGINEERED MUTATION            
SEQADV 4DHV CYS A   14  UNP  P29603    ASP    15 ENGINEERED MUTATION            
SEQRES   1 B   66  ALA TRP LYS VAL SER VAL ASP GLN ASP THR CYS ILE GLY          
SEQRES   2 B   66  CYS ALA ILE CYS ALA SER LEU CYS PRO ASP VAL PHE GLU          
SEQRES   3 B   66  MET ASN ASP GLU GLY LYS ALA GLN PRO LYS VAL GLU VAL          
SEQRES   4 B   66  ILE GLU ASP GLU GLU LEU TYR ASN CYS ALA LYS GLU ALA          
SEQRES   5 B   66  MET GLU ALA CYS PRO VAL SER ALA ILE THR ILE GLU GLU          
SEQRES   6 B   66  ALA                                                          
SEQRES   1 A   66  ALA TRP LYS VAL SER VAL ASP GLN ASP THR CYS ILE GLY          
SEQRES   2 A   66  CYS ALA ILE CYS ALA SER LEU CYS PRO ASP VAL PHE GLU          
SEQRES   3 A   66  MET ASN ASP GLU GLY LYS ALA GLN PRO LYS VAL GLU VAL          
SEQRES   4 A   66  ILE GLU ASP GLU GLU LEU TYR ASN CYS ALA LYS GLU ALA          
SEQRES   5 A   66  MET GLU ALA CYS PRO VAL SER ALA ILE THR ILE GLU GLU          
SEQRES   6 A   66  ALA                                                          
HET    0KA  B 101       8                                                       
HET    NCO  B 102       7                                                       
HET    NCO  A 101       7                                                       
HET    0KA  A 102       8                                                       
HET    NCO  A 103       7                                                       
HET    NCO  A 104       7                                                       
HETNAM     0KA SILVER/IRON/SULFUR CLUSTER                                       
HETNAM     NCO COBALT HEXAMMINE(III)                                            
FORMUL   3  0KA    2(AG FE3 S4)                                                 
FORMUL   4  NCO    4(CO H18 N6 3+)                                              
FORMUL   9  HOH   *98(H2 O)                                                     
HELIX    1   1 ALA B   15  CYS B   21  1                                   7    
HELIX    2   2 ASP B   42  CYS B   56  1                                  15    
HELIX    3   3 ALA A   15  CYS A   21  1                                   7    
HELIX    4   4 ASP A   42  CYS A   56  1                                  15    
SHEET    1   A 3 VAL B  39  ILE B  40  0                                        
SHEET    2   A 3 TRP B   2  VAL B   6 -1  N  TRP B   2   O  ILE B  40           
SHEET    3   A 3 ILE B  61  GLU B  65 -1  O  GLU B  64   N  LYS B   3           
SHEET    1   B 2 PHE B  25  MET B  27  0                                        
SHEET    2   B 2 ALA B  33  PRO B  35 -1  O  GLN B  34   N  GLU B  26           
SHEET    1   C 2 TRP A   2  VAL A   6  0                                        
SHEET    2   C 2 ILE A  61  GLU A  65 -1  O  GLU A  64   N  LYS A   3           
SHEET    1   D 2 PHE A  25  MET A  27  0                                        
SHEET    2   D 2 ALA A  33  PRO A  35 -1  O  GLN A  34   N  GLU A  26           
SSBOND   1 CYS B   21    CYS B   48                          1555   1555  2.07  
SSBOND   2 CYS A   21    CYS A   48                          1555   1555  2.06  
LINK         SG  CYS B  56                FE1  0KA B 101     1555   1555  2.23  
LINK         SG  CYS B  11                FE2  0KA B 101     1555   1555  2.28  
LINK         SG  CYS B  17                FE3  0KA B 101     1555   1555  2.31  
LINK         SG  CYS A  56                FE1  0KA A 102     1555   1555  2.32  
LINK         SG  CYS B  14                AG1  0KA B 101     1555   1555  2.33  
LINK         SG  CYS A  14                AG1  0KA A 102     1555   1555  2.39  
LINK         SG  CYS A  11                FE2  0KA A 102     1555   1555  2.18  
LINK         SG  CYS A  17                FE3  0KA A 102     1555   1555  2.39  
SITE     1 AC1 12 VAL B   6  CYS B  11  ILE B  12  CYS B  14                    
SITE     2 AC1 12 ALA B  15  ILE B  16  CYS B  17  ALA B  33                    
SITE     3 AC1 12 CYS B  56  VAL B  58  ILE B  61  HOH B 249                    
SITE     1 AC2  6 SER A  19  LEU A  20  CYS A  48  GLU B  41                    
SITE     2 AC2  6 ASP B  42  GLU B  43                                          
SITE     1 AC3  6 ASP A  42  GLU A  44  HOH A 217  LEU B  20                    
SITE     2 AC3  6 CYS B  48  GLU B  51                                          
SITE     1 AC4  8 CYS A  11  ILE A  12  CYS A  14  ALA A  15                    
SITE     2 AC4  8 CYS A  17  ALA A  33  CYS A  56  ILE A  61                    
SITE     1 AC5 13 ASP A   9  GLU A  26  MET A  27  ASN A  28                    
SITE     2 AC5 13 ASP A  29  HOH A 218  GLU B  54  ALA B  55                    
SITE     3 AC5 13 CYS B  56  PRO B  57  SER B  59  HOH B 210                    
SITE     4 AC5 13 HOH B 252                                                     
SITE     1 AC6  7 MET A  53  GLU A  54  ALA A  55  CYS A  56                    
SITE     2 AC6  7 PRO A  57  SER A  59  ASP B   7                               
CRYST1   45.110   49.330   54.390  90.00  90.00  90.00 P 21 21 21    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      0.022168  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.020272  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.018386        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system