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Database: PDB
Entry: 1H98
LinkDB: 1H98
Original site: 1H98 
HEADER    ELECTRON TRANSPORT                      05-MAR-01   1H98              
TITLE     NEW INSIGHTS INTO THERMOSTABILITY OF BACTERIAL FERREDOXINS:           
TITLE    2 HIGH RESOLUTION CRYSTAL STRUCTURE OF THE SEVEN-IRON                  
TITLE    3 FERREDOXIN FROM THERMUS THERMOPHILUS                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FERREDOXIN;                                                
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: [3FE-4S][4FE-4S] FERREDOXIN, SEVEN-IRON FERREDOXIN          
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: THERMUS AQUATICUS;                              
SOURCE   3 ORGANISM_TAXID: 271                                                  
KEYWDS    ELECTRON TRANSPORT, THERMOPHILIC, IRON-SULFUR, AZOTOBACTER,           
KEYWDS   2 HYDROGEN BONDS, STABILITY, HIGH RESOLUTION                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.MACEDO-RIBEIRO,B.M.MARTINS,P.J.B.PEREIRA,G.BUSE,R.HUBER,            
AUTHOR   2 T.SOULIMANE                                                          
REVDAT   2   24-FEB-09 1H98    1       VERSN                                    
REVDAT   1   27-NOV-01 1H98    0                                                
JRNL        AUTH   S.MACEDO-RIBEIRO,B.M.MARTINS,P.J.B.PEREIRA,G.BUSE,           
JRNL        AUTH 2 R.HUBER,T.SOULIMANE                                          
JRNL        TITL   NEW INSIGHTS INTO THE THERMOSTABILITY OF BACTERIAL           
JRNL        TITL 2 FERREDOXINS: HIGH-RESOLUTION CRYSTAL STRUCTURE OF            
JRNL        TITL 3 THE SEVEN-IRON FERREDOXIN FROM THERMUS                       
JRNL        TITL 4 THERMOPHILUS                                                 
JRNL        REF    J.BIOL.INORG.CHEM.            V.   6   663 2001              
JRNL        REFN                   ISSN 0949-8257                               
JRNL        PMID   11681700                                                     
JRNL        DOI    10.1007/S007750100243                                        
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.64 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR                                               
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.64                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 8.0                            
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0                            
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 96.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 183792                         
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.159                           
REMARK   3   FREE R VALUE                     : 0.189                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0                             
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
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            : 595                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 15                                      
REMARK   3   SOLVENT ATOMS            : 58                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 19.6                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.009                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.874                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 24.177                          
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.435                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  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  : PARAM19X.PRO                                   
REMARK   3  PARAMETER FILE  2  : PARAM19.SOL                                    
REMARK   3  PARAMETER FILE  3  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : TOPHCSDX.PRO                                   
REMARK   3  TOPOLOGY FILE  2   : TOPH19.SOL                                     
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1H98 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON  06-MAR-01.                 
REMARK 100 THE PDBE ID CODE IS EBI-5974.                                        
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 293.0                              
REMARK 200  PH                             : 5.40                               
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                  : NI FILTER                          
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : CCP4                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 9579                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.640                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 13.400                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.3                               
REMARK 200  DATA REDUNDANCY                : 19.200                             
REMARK 200  R MERGE                    (I) : 0.09200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 5.0000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.64                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.73                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.23400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.400                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: 6FD1                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS  (%): 46                                         
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.27                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 2.2 M AMMONIUM SULFATE,                  
REMARK 280  0.1 M SODIUM ACETATE PH 5.0-5.4,  5-10% GLYCEROL                    
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       14.85000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       31.49500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       21.06000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       31.49500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       14.85000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       21.06000            
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 GENERATING THE BIOMOLECULE                                           
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
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 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400  TRANSFER ELECTRONS IN A WIDE VARIETY OF METABOLIC REACTIONS         
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     GLU A    78                                                      
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER;                                
REMARK 480 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 480 I=INSERTION CODE):                                                   
REMARK 480   M RES CSSEQI  ATOMS                                                
REMARK 480     GLU A  18    CD  OE1  OE2                                        
REMARK 480     GLU A  62    CD  OE1  OE2                                        
REMARK 480     LYS A  73    CE   NZ                                             
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500 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    VAL A  11      -59.83   -120.86                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
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                             SF4 A 107  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 SF4 A 107   S3                                                     
REMARK 620 2 SF4 A 107  FE2   53.2                                              
REMARK 620 3 SF4 A 107  FE4   52.7  58.7                                        
REMARK 620 4 CYS A  39   SG  119.4 155.1 140.2                                  
REMARK 620 5 SF4 A 107   S2  105.0 101.1  54.7 103.8                            
REMARK 620 6 SF4 A 107   S4  104.1  53.3 100.6 118.3 104.6                      
REMARK 620 7 SF4 A 107  FE3  100.9  59.8  59.7 138.6  53.1  53.9                
REMARK 620 N                    1     2     3     4     5     6                 
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 SF4 A 107  FE1                                                     
REMARK 620 2 SF4 A 107   S3   53.5                                              
REMARK 620 3 SF4 A 107  FE2   60.7  54.2                                        
REMARK 620 4 CYS A  42   SG  159.8 117.9 132.6                                  
REMARK 620 5 SF4 A 107   S1  101.8 106.1  53.9  98.2                            
REMARK 620 6 SF4 A 107   S2   52.7 103.8 101.2 124.3 104.1                      
REMARK 620 7 SF4 A 107  FE3   60.0 101.8  60.6 137.3  53.5  52.8                
REMARK 620 N                    1     2     3     4     5     6                 
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 SF4 A 107  FE1                                                     
REMARK 620 2 SF4 A 107  FE2   60.3                                              
REMARK 620 3 SF4 A 107  FE4   60.3  59.1                                        
REMARK 620 4 SF4 A 107   S1  102.0  53.3  53.5                                  
REMARK 620 5 SF4 A 107   S2   53.2 101.6  54.9 106.1                            
REMARK 620 6 SF4 A 107   S4   53.3  53.4 100.6 104.2 104.2                      
REMARK 620 7 CYS A  45   SG  147.3 147.3 139.0 110.2 110.7 120.3                
REMARK 620 N                    1     2     3     4     5     6                 
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  20   SG                                                     
REMARK 620 2 SF4 A 107  FE1  146.9                                              
REMARK 620 3 SF4 A 107   S3  113.0  53.3                                        
REMARK 620 4 SF4 A 107  FE4  140.9  60.6  53.5                                  
REMARK 620 5 SF4 A 107   S1  111.2 101.9 105.7  54.1                            
REMARK 620 6 SF4 A 107   S4  117.1  53.3 104.1 102.1 104.8                      
REMARK 620 7 SF4 A 107  FE3  145.7  59.9 101.1  60.4  53.5  53.9                
REMARK 620 N                    1     2     3     4     5     6                 
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  FE3  146.7                                              
REMARK 620 3 F3S A 108   S1  110.8  52.5                                        
REMARK 620 4 F3S A 108   S2  110.5 102.6 109.7                                  
REMARK 620 5 F3S A 108  FE4  146.6  60.0 102.5  53.8                            
REMARK 620 6 F3S A 108   S3  117.7  53.6 102.6 105.0  54.1                      
REMARK 620 N                    1     2     3     4     5                       
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 F3S A 108  FE1                                                     
REMARK 620 2 F3S A 108   S1   52.9                                              
REMARK 620 3 F3S A 108   S4  100.9 108.8                                        
REMARK 620 4 F3S A 108  FE4   59.1 102.0  53.0                                  
REMARK 620 5 F3S A 108   S3   52.9 102.3 103.9  53.5                            
REMARK 620 6 CYS A   8   SG  146.0 110.2 113.1 147.7 117.7                      
REMARK 620 N                    1     2     3     4     5                       
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 F3S A 108  FE1                                                     
REMARK 620 2 F3S A 108  FE3   61.0                                              
REMARK 620 3 F3S A 108   S4  102.4  52.9                                        
REMARK 620 4 F3S A 108   S2   53.0 102.8 108.0                                  
REMARK 620 5 CYS A  49   SG  141.3 143.2 116.1 113.7                            
REMARK 620 6 F3S A 108   S3   53.7  53.9 104.3 104.0 109.8                      
REMARK 620 N                    1     2     3     4     5                       
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 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 LEU 69 A GLY 97 ARE COVALENTLY LINKED. THE RESIDUES 70 TO 96         
REMARK 999 FROM SWISSPROT ENTRY P03942 ARE NOT PRESENT IN THE SEQUENCE          
REMARK 999 THE PRESENT CRYSTAL STRUCTURE, TOGETHER WITH AMINOACID               
REMARK 999 SEQUENCING (MACEDO-RIBEIRO ET AL, JBIC IN PRESS)AND GEL              
REMARK 999 FILTRATION CLEARLY SHOW THAT FDTT HAS ONLY 78 AMINOACIDS             
REMARK 999 AND THAT THE AMINOACID AT POSITION 6 IS A GLU INSTEAD OF GLN         
DBREF  1H98 A    1    69  UNP    P03942   FER_THETH        1     69             
DBREF  1H98 A   70    78  UNP    P03942   FER_THETH       97    105             
SEQADV 1H98 GLU A    6  UNP  P03942    GLN     6 CONFLICT                       
SEQRES   1 A   78  PRO HIS VAL ILE CYS GLU PRO CYS ILE GLY VAL LYS ASP          
SEQRES   2 A   78  GLN SER CYS VAL GLU VAL CYS PRO VAL GLU CYS ILE TYR          
SEQRES   3 A   78  ASP GLY GLY ASP GLN PHE TYR ILE HIS PRO GLU GLU CYS          
SEQRES   4 A   78  ILE ASP CYS GLY ALA CYS VAL PRO ALA CYS PRO VAL ASN          
SEQRES   5 A   78  ALA ILE TYR PRO GLU GLU ASP VAL PRO GLU GLN TRP LYS          
SEQRES   6 A   78  SER TYR ILE GLU LYS ASN ARG LYS LEU ALA GLY LEU GLU          
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 2+                                                    
FORMUL   3  F3S    FE3 S4 1+                                                    
FORMUL   4  HOH   *58(H2 O1)                                                    
HELIX    1   1 GLU A    6  ILE A    9  5                                   4    
HELIX    2   2 GLN A   14  CYS A   20  1                                   7    
HELIX    3   3 ALA A   44  CYS A   49  1                                   6    
HELIX    4   4 GLU A   58  VAL A   60  5                                   3    
HELIX    5   5 PRO A   61  TRP A   64  5                                   4    
HELIX    6   6 LYS A   65  ALA A   75  1                                  11    
SHEET    1  AA 2 HIS A   2  ILE A   4  0                                        
SHEET    2  AA 2 ILE A  54  PRO A  56 -1  O  TYR A  55   N  VAL A   3           
SHEET    1  AB 2 ILE A  25  ASP A  27  0                                        
SHEET    2  AB 2 PHE A  32  ILE A  34 -1  O  TYR A  33   N  TYR A  26           
LINK        FE1  SF4 A 107                 SG  CYS A  39     1555   1555  2.27  
LINK        FE4  SF4 A 107                 SG  CYS A  42     1555   1555  2.36  
LINK        FE3  SF4 A 107                 SG  CYS A  45     1555   1555  2.21  
LINK        FE2  SF4 A 107                 SG  CYS A  20     1555   1555  2.29  
LINK        FE3  F3S A 108                 SG  CYS A   8     1555   1555  2.21  
LINK        FE4  F3S A 108                 SG  CYS A  49     1555   1555  2.28  
LINK        FE1  F3S A 108                 SG  CYS A  16     1555   1555  2.20  
SITE     1 AC1 10 HIS A   2  CYS A  20  VAL A  22  CYS A  24                    
SITE     2 AC1 10 ILE A  34  CYS A  39  ILE A  40  CYS A  42                    
SITE     3 AC1 10 GLY A  43  CYS A  45                                          
SITE     1 AC2  7 CYS A   8  ASP A  13  GLN A  14  SER A  15                    
SITE     2 AC2  7 CYS A  16  CYS A  49  VAL A  51                               
CRYST1   29.700   42.120   62.990  90.00  90.00  90.00 P 21 21 21    4          
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      0.033670  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.023742  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015876        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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