GenomeNet

Database: PDB
Entry: 4M7T
LinkDB: 4M7T
Original site: 4M7T 
HEADER    METAL BINDING PROTEIN                   12-AUG-13   4M7T              
TITLE     CRYSTAL STRUCTURE OF BTRN IN COMPLEX WITH ADOMET AND 2-DOIA           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BTRN;                                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: BTRN PROTEIN;                                               
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS CIRCULANS;                             
SOURCE   3 ORGANISM_TAXID: 1397;                                                
SOURCE   4 GENE: BTRN;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    ADOMET RADICAL FOLD, METAL BINDING PROTEIN                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.L.DRENNAN,P.J.GOLDMAN                                               
REVDAT   3   15-NOV-17 4M7T    1       REMARK                                   
REVDAT   2   05-FEB-14 4M7T    1       JRNL                                     
REVDAT   1   02-OCT-13 4M7T    0                                                
JRNL        AUTH   P.J.GOLDMAN,T.L.GROVE,S.J.BOOKER,C.L.DRENNAN                 
JRNL        TITL   X-RAY ANALYSIS OF BUTIROSIN BIOSYNTHETIC ENZYME BTRN         
JRNL        TITL 2 REDEFINES STRUCTURAL MOTIFS FOR ADOMET RADICAL CHEMISTRY.    
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 110 15949 2013              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   24048029                                                     
JRNL        DOI    10.1073/PNAS.1312228110                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.56 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.8.2_1309                                    
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.56                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.12                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 40094                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.165                           
REMARK   3   R VALUE            (WORKING SET) : 0.164                           
REMARK   3   FREE R VALUE                     : 0.183                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.040                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2021                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 40.1281 -  3.7599    0.96     2924   157  0.1525 0.1534        
REMARK   3     2  3.7599 -  2.9847    0.99     2882   150  0.1500 0.1752        
REMARK   3     3  2.9847 -  2.6075    0.99     2850   150  0.1672 0.1608        
REMARK   3     4  2.6075 -  2.3691    0.99     2841   149  0.1639 0.1772        
REMARK   3     5  2.3691 -  2.1993    1.00     2828   149  0.1507 0.1808        
REMARK   3     6  2.1993 -  2.0696    0.99     2824   148  0.1476 0.1854        
REMARK   3     7  2.0696 -  1.9660    0.99     2808   152  0.1550 0.1740        
REMARK   3     8  1.9660 -  1.8804    1.00     2818   147  0.1662 0.1905        
REMARK   3     9  1.8804 -  1.8080    1.00     2788   146  0.1701 0.2188        
REMARK   3    10  1.8080 -  1.7456    0.98     2771   147  0.1799 0.2226        
REMARK   3    11  1.7456 -  1.6911    0.98     2722   144  0.2021 0.2367        
REMARK   3    12  1.6911 -  1.6427    0.92     2593   138  0.2258 0.2481        
REMARK   3    13  1.6427 -  1.5995    0.85     2382   133  0.2403 0.2824        
REMARK   3    14  1.5995 -  1.5604    0.73     2042   111  0.2531 0.2696        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.140            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.780           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 24.18                          
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.008           2060                                  
REMARK   3   ANGLE     :  1.227           2801                                  
REMARK   3   CHIRALITY :  0.080            310                                  
REMARK   3   PLANARITY :  0.005            349                                  
REMARK   3   DIHEDRAL  : 22.212            771                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4M7T COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-AUG-13.                  
REMARK 100 THE DEPOSITION ID IS D_1000081574.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : DEC-12                             
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.6                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 24-ID-C                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9795                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO, HKL-2000                    
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK, HKL-2000                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 40313                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.560                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 100.000                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.0                               
REMARK 200  DATA REDUNDANCY                : 4.400                              
REMARK 200  R MERGE                    (I) : 0.12700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 5.1000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.56                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.62                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 76.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.47400                            
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: PHASER 2.5.2                                          
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.61                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.35                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 30 MM CITRIC ACID / 70 MM BIS-TRIS       
REMARK 280  PROPANE PH 7.6 AND 25-31% PEG 4000, VAPOR DIFFUSION, HANGING        
REMARK 280  DROP, TEMPERATURE 298K                                              
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       22.33200            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       58.42650            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       27.58750            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       58.42650            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.33200            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       27.58750            
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: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 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     MET A   -19                                                      
REMARK 465     GLY A   -18                                                      
REMARK 465     SER A   -17                                                      
REMARK 465     SER A   -16                                                      
REMARK 465     HIS A   -15                                                      
REMARK 465     HIS A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     HIS A   -11                                                      
REMARK 465     HIS A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     SER A    -8                                                      
REMARK 465     GLY A    -7                                                      
REMARK 465     LEU A    -6                                                      
REMARK 465     VAL A    -5                                                      
REMARK 465     PRO A    -4                                                      
REMARK 465     ARG A    -3                                                      
REMARK 465     GLY A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     GLN A   161                                                      
REMARK 465     ALA A   162                                                      
REMARK 465     SER A   163                                                      
REMARK 465     LYS A   164                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS A  29    CG   CD   CE   NZ                                   
REMARK 470     GLU A 106    CG   CD   OE1  OE2                                  
REMARK 470     PRO A 160    CG   CD                                             
REMARK 470     GLU A 243    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 244    CG   CD   OE1  OE2                                  
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    PHE A  61      -80.34   -128.95                                   
REMARK 500    ASN A 166     -124.55     46.41                                   
REMARK 500    SER A 168      152.02    -48.42                                   
REMARK 500    SER A 168      151.10    -47.64                                   
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                             SF4 A 501  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 SAM A 503   O                                                      
REMARK 620 2 SF4 A 501   S2  148.2                                              
REMARK 620 3 SF4 A 501   S3   94.4 105.4                                        
REMARK 620 4 SF4 A 501   S4  101.7  99.2  99.4                                  
REMARK 620 5 SAM A 503   N    74.8  78.0  97.8 162.6                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 502  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 235   SG                                                     
REMARK 620 2 SF4 A 502   S1  110.0                                              
REMARK 620 3 SF4 A 502   S3  118.3 104.0                                        
REMARK 620 4 SF4 A 502   S4  114.4 104.6 104.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 501  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  16   SG                                                     
REMARK 620 2 SF4 A 501   S1  126.9                                              
REMARK 620 3 SF4 A 501   S2  114.2 104.2                                        
REMARK 620 4 SF4 A 501   S3   98.5 103.3 107.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 502  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 187   SG                                                     
REMARK 620 2 SF4 A 502   S1  125.9                                              
REMARK 620 3 SF4 A 502   S2  112.5 104.4                                        
REMARK 620 4 SF4 A 502   S3  101.9 104.8 105.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 502  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 232   SG                                                     
REMARK 620 2 SF4 A 502   S1  116.3                                              
REMARK 620 3 SF4 A 502   S2  117.8 103.9                                        
REMARK 620 4 SF4 A 502   S4  109.1 104.7 103.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 502  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 169   SG                                                     
REMARK 620 2 SF4 A 502   S2  113.6                                              
REMARK 620 3 SF4 A 502   S3  106.2 104.9                                        
REMARK 620 4 SF4 A 502   S4  122.9 103.3 104.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 501  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  20   SG                                                     
REMARK 620 2 SF4 A 501   S1  106.7                                              
REMARK 620 3 SF4 A 501   S3  122.1 102.8                                        
REMARK 620 4 SF4 A 501   S4  115.3 106.7 101.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A 501  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  23   SG                                                     
REMARK 620 2 SF4 A 501   S1  104.3                                              
REMARK 620 3 SF4 A 501   S2  123.8 104.0                                        
REMARK 620 4 SF4 A 501   S4  113.9 107.5 102.2                                  
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 501                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 A 502                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SAM A 503                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 25W A 504                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 505                 
DBREF  4M7T A    1   250  UNP    Q8G907   Q8G907_BACCI     1    250             
SEQADV 4M7T MET A  -19  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T GLY A  -18  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T SER A  -17  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T SER A  -16  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T HIS A  -15  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T HIS A  -14  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T HIS A  -13  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T HIS A  -12  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T HIS A  -11  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T HIS A  -10  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T SER A   -9  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T SER A   -8  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T GLY A   -7  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T LEU A   -6  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T VAL A   -5  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T PRO A   -4  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T ARG A   -3  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T GLY A   -2  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T SER A   -1  UNP  Q8G907              EXPRESSION TAG                 
SEQADV 4M7T HIS A    0  UNP  Q8G907              EXPRESSION TAG                 
SEQRES   1 A  270  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  270  LEU VAL PRO ARG GLY SER HIS MET ASP LYS LEU PHE SER          
SEQRES   3 A  270  MET ILE GLU VAL GLU VAL ASN SER GLN CYS ASN ARG THR          
SEQRES   4 A  270  CYS TRP TYR CYS PRO ASN SER VAL SER LYS ARG LYS GLU          
SEQRES   5 A  270  THR GLY GLU MET ASP PRO ALA LEU TYR LYS THR LEU MET          
SEQRES   6 A  270  GLU GLN LEU SER SER LEU ASP PHE ALA GLY ARG ILE SER          
SEQRES   7 A  270  PHE HIS PHE TYR GLY GLU PRO LEU LEU CYS LYS ASN LEU          
SEQRES   8 A  270  ASP LEU PHE VAL GLY MET THR THR GLU TYR ILE PRO ARG          
SEQRES   9 A  270  ALA ARG PRO ILE ILE TYR THR ASN GLY ASP PHE LEU THR          
SEQRES  10 A  270  GLU LYS ARG LEU GLN THR LEU THR GLU LEU GLY ILE GLN          
SEQRES  11 A  270  LYS PHE ILE VAL THR GLN HIS ALA GLY ALA LYS HIS LYS          
SEQRES  12 A  270  PHE ARG GLY VAL TYR ASP GLN LEU ALA GLY ALA ASP LYS          
SEQRES  13 A  270  GLU LYS VAL VAL TYR LEU ASP HIS SER ASP LEU VAL LEU          
SEQRES  14 A  270  SER ASN ARG GLY GLY ILE LEU ASP ASN ILE PRO GLN ALA          
SEQRES  15 A  270  SER LYS ALA ASN MET SER CYS MET VAL PRO SER ASN LEU          
SEQRES  16 A  270  ALA VAL VAL THR VAL LEU GLY ASN VAL LEU PRO CYS PHE          
SEQRES  17 A  270  GLU ASP PHE ASN GLN LYS MET VAL MET GLY ASN ILE GLY          
SEQRES  18 A  270  GLU GLN HIS ILE SER ASP ILE TRP HIS ASN ASP LYS PHE          
SEQRES  19 A  270  THR SER PHE ARG LYS MET LEU LYS GLU GLY HIS ARG GLY          
SEQRES  20 A  270  LYS SER ASP LEU CYS LYS ASN CYS ASN ASN VAL SER VAL          
SEQRES  21 A  270  GLN THR GLU GLU GLN TYR ASP TYR VAL LEU                      
HET    SF4  A 501       8                                                       
HET    SF4  A 502       8                                                       
HET    SAM  A 503      27                                                       
HET    25W  A 504      11                                                       
HET    GOL  A 505       6                                                       
HETNAM     SF4 IRON/SULFUR CLUSTER                                              
HETNAM     SAM S-ADENOSYLMETHIONINE                                             
HETNAM     25W (1R,2S,3S,4R,5S)-5-AMINOCYCLOHEXANE-1,2,3,4-TETROL               
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  SF4    2(FE4 S4)                                                    
FORMUL   4  SAM    C15 H22 N6 O5 S                                              
FORMUL   5  25W    C6 H13 N O4                                                  
FORMUL   6  GOL    C3 H8 O3                                                     
FORMUL   7  HOH   *287(H2 O)                                                    
HELIX    1   1 CYS A   23  VAL A   27  5                                   5    
HELIX    2   2 ASP A   37  LEU A   51  1                                  15    
HELIX    3   3 GLU A   64  CYS A   68  5                                   5    
HELIX    4   4 ASN A   70  ILE A   82  1                                  13    
HELIX    5   5 THR A   97  GLY A  108  1                                  12    
HELIX    6   6 LYS A  123  LEU A  131  1                                   9    
HELIX    7   7 ALA A  132  GLU A  137  1                                   6    
HELIX    8   8 SER A  145  LEU A  147  5                                   3    
HELIX    9   9 MET A  170  ASN A  174  1                                   5    
HELIX   10  10 HIS A  204  HIS A  210  1                                   7    
HELIX   11  11 ASN A  211  GLU A  223  1                                  13    
HELIX   12  12 HIS A  225  SER A  229  5                                   5    
SHEET    1   A 8 VAL A 139  ASP A 143  0                                        
SHEET    2   A 8 LYS A 111  GLN A 116  1  N  VAL A 114   O  LEU A 142           
SHEET    3   A 8 ARG A  86  THR A  91  1  N  ILE A  89   O  ILE A 113           
SHEET    4   A 8 ARG A  56  SER A  58  1  N  ILE A  57   O  ILE A  88           
SHEET    5   A 8 MET A   7  VAL A  10  1  N  ILE A   8   O  SER A  58           
SHEET    6   A 8 LEU A 175  VAL A 178  1  O  VAL A 178   N  GLU A   9           
SHEET    7   A 8 ASN A 183  LEU A 185 -1  O  LEU A 185   N  VAL A 177           
SHEET    8   A 8 GLY A 198  ASN A 199 -1  O  GLY A 198   N  VAL A 184           
LINK        FE1  SF4 A 501                 O   SAM A 503     1555   1555  2.22  
LINK         SG  CYS A 235                FE2  SF4 A 502     1555   1555  2.23  
LINK         SG  CYS A  16                FE4  SF4 A 501     1555   1555  2.24  
LINK         SG  CYS A 187                FE4  SF4 A 502     1555   1555  2.24  
LINK         SG  CYS A 232                FE3  SF4 A 502     1555   1555  2.24  
LINK         SG  CYS A 169                FE1  SF4 A 502     1555   1555  2.26  
LINK        FE1  SF4 A 501                 N   SAM A 503     1555   1555  2.29  
LINK         SG  CYS A  20                FE2  SF4 A 501     1555   1555  2.29  
LINK         SG  CYS A  23                FE3  SF4 A 501     1555   1555  2.37  
SITE     1 AC1  9 CYS A  16  ARG A  18  CYS A  20  CYS A  23                    
SITE     2 AC1  9 ASN A  25  TYR A  62  ASN A  92  HIS A 117                    
SITE     3 AC1  9 SAM A 503                                                     
SITE     1 AC2  7 CYS A 169  PRO A 172  CYS A 187  ARG A 226                    
SITE     2 AC2  7 LEU A 231  CYS A 232  CYS A 235                               
SITE     1 AC3 20 TYR A  22  HIS A  60  PHE A  61  GLY A  63                    
SITE     2 AC3 20 TYR A  90  THR A  91  ASN A  92  THR A 115                    
SITE     3 AC3 20 HIS A 117  LEU A 147  VAL A 148  LEU A 149                    
SITE     4 AC3 20 SER A 150  ARG A 152  SF4 A 501  25W A 504                    
SITE     5 AC3 20 HOH A 601  HOH A 602  HOH A 603  HOH A 648                    
SITE     1 AC4 12 GLU A   9  ARG A  56  HIS A  60  TYR A  90                    
SITE     2 AC4 12 ARG A 152  PHE A 188  TYR A 246  VAL A 249                    
SITE     3 AC4 12 SAM A 503  HOH A 602  HOH A 622  HOH A 629                    
SITE     1 AC5  5 SER A 239  VAL A 240  GLN A 241  THR A 242                    
SITE     2 AC5  5 HOH A 697                                                     
CRYST1   44.664   55.175  116.853  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      0.022389  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.018124  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008558        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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