GenomeNet

Database: PDB
Entry: 1G3O
LinkDB: 1G3O
Original site: 1G3O 
HEADER    ELECTRON TRANSPORT                      24-OCT-00   1G3O              
TITLE     CRYSTAL STRUCTURE OF V19E MUTANT OF FERREDOXIN I                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: 7FE FERREDOXIN I;                                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: FDI;                                                        
COMPND   5 OTHER_DETAILS: MUTANT DESIGNED TO TEST REDUCTION POTENTIAL SHIFT     
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: AZOTOBACTER VINELANDII;                         
SOURCE   3 ORGANISM_TAXID: 354                                                  
KEYWDS    IRON-SULFUR CLUSTERS, FERREDOXIN, ELECTRON TRANSPORT                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.D.STOUT,B.K.BURGESS,C.A.BONAGURA,Y.S.JUNG                           
REVDAT   4   04-OCT-17 1G3O    1       REMARK                                   
REVDAT   3   24-FEB-09 1G3O    1       VERSN                                    
REVDAT   2   22-MAR-05 1G3O    1       JRNL   REMARK                            
REVDAT   1   06-NOV-00 1G3O    0                                                
JRNL        AUTH   K.CHEN,Y.S.JUNG,C.A.BONAGURA,G.J.TILLEY,G.S.PRASAD,          
JRNL        AUTH 2 V.SRIDHAR,F.A.ARMSTRONG,C.D.STOUT,B.K.BURGESS                
JRNL        TITL   AZOTOBACTER VINELANDII FERREDOXIN I: A SEQUENCE AND          
JRNL        TITL 2 STRUCTURE COMPARISON APPROACH TO ALTERATION OF [4FE-4S]2+/+  
JRNL        TITL 3 REDUCTION POTENTIAL                                          
JRNL        REF    J.BIOL.CHEM.                  V. 277  5603 2002              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   11704670                                                     
JRNL        DOI    10.1074/JBC.M108916200                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.65 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.851                                         
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.65                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 17208                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.249                           
REMARK   3   FREE R VALUE                     : 0.265                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 6.400                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1100                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 843                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 15                                      
REMARK   3   SOLVENT ATOMS            : 141                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 20.30                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 20.30                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.023                           
REMARK   3   BOND ANGLES            (DEGREES) : 3.570                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : ISOTROPIC                                 
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1G3O COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-OCT-00.                  
REMARK 100 THE DEPOSITION ID IS D_1000012193.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-JAN-00                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RU200                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : FOCUSSING MIRRORS                  
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS                       
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 17756                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.650                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.7                               
REMARK 200  DATA REDUNDANCY                : 7.700                              
REMARK 200  R MERGE                    (I) : 0.07400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 25.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.65                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.68                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.46800                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: X-PLOR                                                
REMARK 200 STARTING MODEL: 7FD1                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.39                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.89                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: AMMONIUM SULFATE, TRIS BUFFER, PH 7.5,   
REMARK 280  VAPOR DIFFUSION, TEMPERATURE 277.0K                                 
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+1/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       46.30000            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       27.46500            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       27.46500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       23.15000            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       27.46500            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       27.46500            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       69.45000            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       27.46500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       27.46500            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       23.15000            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       27.46500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       27.46500            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       69.45000            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       46.30000            
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: MONOMERIC                         
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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    HIS A  35   NE2   HIS A  35   CD2    -0.090                       
REMARK 500    HIS A 103   NE2   HIS A 103   CD2    -0.073                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    HIS A  35   CE1 -  NE2 -  CD2 ANGL. DEV. =   6.0 DEGREES          
REMARK 500    CYS A  45   CA  -  CB  -  SG  ANGL. DEV. =   6.8 DEGREES          
REMARK 500    TRP A  78   CD1 -  CG  -  CD2 ANGL. DEV. =   8.0 DEGREES          
REMARK 500    TRP A  78   CG  -  CD1 -  NE1 ANGL. DEV. =  -6.2 DEGREES          
REMARK 500    TRP A  78   CE2 -  CD2 -  CG  ANGL. DEV. =  -7.2 DEGREES          
REMARK 500    TRP A  78   CG  -  CD2 -  CE3 ANGL. DEV. =   5.8 DEGREES          
REMARK 500    TRP A  94   CD1 -  CG  -  CD2 ANGL. DEV. =   7.1 DEGREES          
REMARK 500    TRP A  94   CB  -  CG  -  CD1 ANGL. DEV. =  -8.8 DEGREES          
REMARK 500    TRP A  94   CE2 -  CD2 -  CG  ANGL. DEV. =  -6.5 DEGREES          
REMARK 500    TRP A  94   CG  -  CD2 -  CE3 ANGL. DEV. =   6.1 DEGREES          
REMARK 500    HIS A 103   CE1 -  NE2 -  CD2 ANGL. DEV. =   5.2 DEGREES          
REMARK 500    ARG A 106   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    THR A   5     -163.55   -104.80                                   
REMARK 500    ASN A  30       30.27   -140.83                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    ARG A 106         0.12    SIDE CHAIN                              
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                             F3S A 108  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A   8   SG                                                     
REMARK 620 2 F3S A 108   S1  116.0                                              
REMARK 620 3 F3S A 108   S3  120.9 104.2                                        
REMARK 620 4 F3S A 108   S4  109.4 102.8 101.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S A 108  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  16   SG                                                     
REMARK 620 2 F3S A 108   S1  116.2                                              
REMARK 620 3 F3S A 108   S2  111.6 100.4                                        
REMARK 620 4 F3S A 108   S3  118.3 104.8 103.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 107  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  20   SG                                                     
REMARK 620 2 SF4 A 107   S1  109.7                                              
REMARK 620 3 SF4 A 107   S2  120.6 105.6                                        
REMARK 620 4 SF4 A 107   S3  115.2 100.6 102.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 107  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  39   SG                                                     
REMARK 620 2 SF4 A 107   S2  116.4                                              
REMARK 620 3 SF4 A 107   S3  118.3 107.5                                        
REMARK 620 4 SF4 A 107   S4  107.2 104.4 100.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 107  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  42   SG                                                     
REMARK 620 2 SF4 A 107   S1   95.1                                              
REMARK 620 3 SF4 A 107   S3  120.2 106.7                                        
REMARK 620 4 SF4 A 107   S4  120.2 106.2 106.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 107  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  45   SG                                                     
REMARK 620 2 SF4 A 107   S1  112.8                                              
REMARK 620 3 SF4 A 107   S2  120.5 104.9                                        
REMARK 620 4 SF4 A 107   S4  111.4 101.1 103.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             F3S A 108  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  49   SG                                                     
REMARK 620 2 F3S A 108   S2  119.7                                              
REMARK 620 3 F3S A 108   S3  109.1 105.5                                        
REMARK 620 4 F3S A 108   S4  112.5 101.9 107.3                                  
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 SF4 A 107                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE F3S A 108                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 7FD1   RELATED DB: PDB                                   
REMARK 900 NATIVE FERREDOXIN I STRUCTURE                                        
REMARK 900 RELATED ID: 1GAO   RELATED DB: PDB                                   
REMARK 900 MUTANT                                                               
REMARK 900 RELATED ID: 1G6B   RELATED DB: PDB                                   
REMARK 900 MUTANT                                                               
DBREF  1G3O A    1   106  UNP    P00214   FER1_AZOVI       1    106             
SEQADV 1G3O GLU A   19  UNP  P00214    VAL    19 ENGINEERED                     
SEQRES   1 A  106  ALA PHE VAL VAL THR ASP ASN CYS ILE LYS CYS LYS TYR          
SEQRES   2 A  106  THR ASP CYS VAL GLU GLU CYS PRO VAL ASP CYS PHE TYR          
SEQRES   3 A  106  GLU GLY PRO ASN PHE LEU VAL ILE HIS PRO ASP GLU CYS          
SEQRES   4 A  106  ILE ASP CYS ALA LEU CYS GLU PRO GLU CYS PRO ALA GLN          
SEQRES   5 A  106  ALA ILE PHE SER GLU ASP GLU VAL PRO GLU ASP MET GLN          
SEQRES   6 A  106  GLU PHE ILE GLN LEU ASN ALA GLU LEU ALA GLU VAL TRP          
SEQRES   7 A  106  PRO ASN ILE THR GLU LYS LYS ASP PRO LEU PRO ASP ALA          
SEQRES   8 A  106  GLU ASP TRP ASP GLY VAL LYS GLY LYS LEU GLN HIS LEU          
SEQRES   9 A  106  GLU ARG                                                      
HET    SF4  A 107       8                                                       
HET    F3S  A 108       7                                                       
HETNAM     SF4 IRON/SULFUR CLUSTER                                              
HETNAM     F3S FE3-S4 CLUSTER                                                   
FORMUL   2  SF4    FE4 S4                                                       
FORMUL   3  F3S    FE3 S4                                                       
FORMUL   4  HOH   *141(H2 O)                                                    
HELIX    1   1 ASP A    6  ILE A    9  5                                   4    
HELIX    2   2 THR A   14  CYS A   20  5                                   7    
HELIX    3   3 CYS A   45  CYS A   49  5                                   5    
HELIX    4   4 ASP A   58  VAL A   60  5                                   3    
HELIX    5   5 PRO A   61  MET A   64  5                                   4    
HELIX    6   6 GLN A   65  ALA A   75  1                                  11    
HELIX    7   7 ASP A   90  ASP A   95  1                                   6    
HELIX    8   8 GLY A   99  LEU A  104  5                                   6    
SHEET    1   A 2 PHE A   2  VAL A   4  0                                        
SHEET    2   A 2 ILE A  54  SER A  56 -1  O  PHE A  55   N  VAL A   3           
SHEET    1   B 2 PHE A  25  GLU A  27  0                                        
SHEET    2   B 2 LEU A  32  ILE A  34 -1  O  VAL A  33   N  TYR A  26           
LINK         SG  CYS A   8                FE3  F3S A 108     1555   1555  2.18  
LINK         SG  CYS A  16                FE1  F3S A 108     1555   1555  2.20  
LINK         SG  CYS A  20                FE4  SF4 A 107     1555   1555  2.30  
LINK         SG  CYS A  39                FE1  SF4 A 107     1555   1555  2.39  
LINK         SG  CYS A  42                FE2  SF4 A 107     1555   1555  2.23  
LINK         SG  CYS A  45                FE3  SF4 A 107     1555   1555  2.26  
LINK         SG  CYS A  49                FE4  F3S A 108     1555   1555  2.15  
SITE     1 AC1 10 CYS A  20  VAL A  22  CYS A  24  PHE A  25                    
SITE     2 AC1 10 ILE A  34  CYS A  39  ILE A  40  CYS A  42                    
SITE     3 AC1 10 ALA A  43  CYS A  45                                          
SITE     1 AC2  8 CYS A   8  LYS A  12  TYR A  13  THR A  14                    
SITE     2 AC2  8 ASP A  15  CYS A  16  LEU A  32  CYS A  49                    
CRYST1   54.930   54.930   92.600  90.00  90.00  90.00 P 41 21 2     8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.018205  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.018205  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010799        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system