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Database: PDB
Entry: 5I0S
LinkDB: 5I0S
Original site: 5I0S 
HEADER    OXIDOREDUCTASE                          04-FEB-16   5I0S              
TITLE     THIOSULFATE BOUND CYSTEINE DIOXYGENASE AT PH 6.2                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYSTEINE DIOXYGENASE TYPE 1;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CYSTEINE DIOXYGENASE TYPE I,CDO-I;                          
COMPND   5 EC: 1.13.11.20;                                                      
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   3 ORGANISM_COMMON: RAT;                                                
SOURCE   4 ORGANISM_TAXID: 10116;                                               
SOURCE   5 GENE: CDO1;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    CUPIN-FOLD, CYSTEINE TO CYSTEINE SULFINATE, C93-Y157 CROSSLINK,       
KEYWDS   2 CATALYSIS OXIDATION, OXIDOREDUCTASE, THIOSULFATE                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    K.M.KEAN,C.M.DRIGGERS,P.A.KARPLUS                                     
REVDAT   1   14-DEC-16 5I0S    0                                                
JRNL        AUTH   C.M.DRIGGERS,K.M.KEAN,L.L.HIRSCHBERGER,R.B.COOLEY,           
JRNL        AUTH 2 M.H.STIPANUK,P.A.KARPLUS                                     
JRNL        TITL   STRUCTURE-BASED INSIGHTS INTO THE ROLE OF THE CYS-TYR        
JRNL        TITL 2 CROSSLINK AND INHIBITOR RECOGNITION BY MAMMALIAN CYSTEINE    
JRNL        TITL 3 DIOXYGENASE.                                                 
JRNL        REF    J. MOL. BIOL.                 V. 428  3999 2016              
JRNL        REFN                   ESSN 1089-8638                               
JRNL        PMID   27477048                                                     
JRNL        DOI    10.1016/J.JMB.2016.07.012                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.30 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (DEV_2386: ???)                               
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) : 1.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 33.91                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 51392                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.177                           
REMARK   3   R VALUE            (WORKING SET) : 0.174                           
REMARK   3   FREE R VALUE                     : 0.202                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 5034                            
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 33.9184 -  4.0373    1.00     1748   187  0.1691 0.1807        
REMARK   3     2  4.0373 -  3.2053    1.00     1614   175  0.1525 0.1766        
REMARK   3     3  3.2053 -  2.8004    1.00     1596   182  0.1594 0.1825        
REMARK   3     4  2.8004 -  2.5444    1.00     1561   188  0.1559 0.2018        
REMARK   3     5  2.5444 -  2.3621    1.00     1596   163  0.1535 0.1841        
REMARK   3     6  2.3621 -  2.2229    1.00     1548   165  0.1690 0.2120        
REMARK   3     7  2.2229 -  2.1116    1.00     1579   155  0.1597 0.1884        
REMARK   3     8  2.1116 -  2.0197    1.00     1542   183  0.1498 0.1757        
REMARK   3     9  2.0197 -  1.9419    1.00     1533   184  0.1586 0.1885        
REMARK   3    10  1.9419 -  1.8749    1.00     1568   153  0.1797 0.2057        
REMARK   3    11  1.8749 -  1.8163    1.00     1551   159  0.1677 0.2002        
REMARK   3    12  1.8163 -  1.7644    1.00     1557   159  0.1596 0.1926        
REMARK   3    13  1.7644 -  1.7179    1.00     1541   163  0.1671 0.2036        
REMARK   3    14  1.7179 -  1.6760    1.00     1531   173  0.1716 0.1961        
REMARK   3    15  1.6760 -  1.6379    1.00     1517   175  0.1623 0.2062        
REMARK   3    16  1.6379 -  1.6031    1.00     1556   150  0.1738 0.1918        
REMARK   3    17  1.6031 -  1.5710    1.00     1501   185  0.1779 0.2035        
REMARK   3    18  1.5710 -  1.5413    1.00     1537   182  0.1868 0.2087        
REMARK   3    19  1.5413 -  1.5138    1.00     1516   145  0.1935 0.2382        
REMARK   3    20  1.5138 -  1.4882    1.00     1551   176  0.2035 0.2488        
REMARK   3    21  1.4882 -  1.4642    1.00     1520   175  0.2164 0.2240        
REMARK   3    22  1.4642 -  1.4416    1.00     1500   158  0.2188 0.2436        
REMARK   3    23  1.4416 -  1.4204    1.00     1538   185  0.2497 0.2826        
REMARK   3    24  1.4204 -  1.4004    1.00     1519   145  0.2726 0.3018        
REMARK   3    25  1.4004 -  1.3815    1.00     1536   174  0.2660 0.3108        
REMARK   3    26  1.3815 -  1.3635    1.00     1524   159  0.2888 0.3134        
REMARK   3    27  1.3635 -  1.3465    1.00     1492   192  0.2956 0.3384        
REMARK   3    28  1.3465 -  1.3303    1.00     1518   155  0.2995 0.3238        
REMARK   3    29  1.3303 -  1.3148    0.99     1493   148  0.3186 0.3308        
REMARK   3    30  1.3148 -  1.3000    0.94     1475   141  0.3215 0.3390        
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)     : 0.150            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 20.010           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
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      :  0.010           1688                                  
REMARK   3   ANGLE     :  1.012           2303                                  
REMARK   3   CHIRALITY :  0.080            242                                  
REMARK   3   PLANARITY :  0.006            306                                  
REMARK   3   DIHEDRAL  : 14.368            633                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND RESID 5 THROUGH 190                      
REMARK   3    ORIGIN FOR THE GROUP (A): -17.1170   2.9669 -49.9810              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1012 T22:   0.1122                                     
REMARK   3      T33:   0.1161 T12:  -0.0020                                     
REMARK   3      T13:  -0.0029 T23:   0.0064                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.6077 L22:   0.6463                                     
REMARK   3      L33:   0.6160 L12:   0.2679                                     
REMARK   3      L13:  -0.1886 L23:  -0.0480                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0077 S12:   0.0018 S13:  -0.0472                       
REMARK   3      S21:   0.0149 S22:   0.0126 S23:   0.0012                       
REMARK   3      S31:   0.0586 S32:  -0.0321 S33:  -0.0001                       
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 5I0S COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-FEB-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000215504.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 21-MAR-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 80                                 
REMARK 200  PH                             : 6.2                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.977                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 51666                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 33.930                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 25.70                              
REMARK 200  R MERGE                    (I) : 0.15600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 16.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.32                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 13.60                              
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 0.700                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: 4EIO                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 44.05                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.20                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M TRI-SODIUM CITRATE PH 5.6, 24%     
REMARK 280  PEG 4000, 0.15 M AMMONIUM ACETATE, PH 6.2, VAPOR DIFFUSION,         
REMARK 280  HANGING DROP, TEMPERATURE 293K                                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 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+3/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+3/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/4                                     
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       61.20000            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       28.80000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       28.80000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       91.80000            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       28.80000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       28.80000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       30.60000            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       28.80000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       28.80000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       91.80000            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       28.80000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       28.80000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       30.60000            
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       61.20000            
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     1                                                      
REMARK 465     GLU A     2                                                      
REMARK 465     ARG A     3                                                      
REMARK 465     THR A     4                                                      
REMARK 465     PHE A   191                                                      
REMARK 465     THR A   192                                                      
REMARK 465     THR A   193                                                      
REMARK 465     SER A   194                                                      
REMARK 465     GLY A   195                                                      
REMARK 465     SER A   196                                                      
REMARK 465     LEU A   197                                                      
REMARK 465     GLU A   198                                                      
REMARK 465     ASN A   199                                                      
REMARK 465     ASN A   200                                                      
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     ARG A  10    CZ   NH1  NH2                                       
REMARK 470     LYS A 112    CG   CD   CE   NZ                                   
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500  HH12  ARG A    60     O2   THJ A   502              1.36            
REMARK 500   O    HOH A   902     O    HOH A   908              2.03            
REMARK 500   OD1  ASN A   175     O    HOH A   601              2.06            
REMARK 500   O    CYS A   130     O    HOH A   602              2.08            
REMARK 500   NH1  ARG A    60     O2   THJ A   502              2.14            
REMARK 500   OE1  GLU A    38     O    HOH A   603              2.16            
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    ASN A 128       -5.48     75.88                                   
REMARK 500    ASN A 128      -10.54     75.88                                   
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 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 926        DISTANCE =  5.81 ANGSTROMS                       
REMARK 525    HOH A 927        DISTANCE =  6.35 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              FE A 501  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  86   NE2                                                    
REMARK 620 2 HIS A  88   NE2  99.2                                              
REMARK 620 3 HIS A 140   NE2  99.3  99.6                                        
REMARK 620 4 THJ A 502   S2  100.5 140.9 110.0                                  
REMARK 620 5 HOH A 787   O   128.2 124.6  99.0  27.9                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FE A 501                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue THJ A 502                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5I0R   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5I0U   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5I0T   RELATED DB: PDB                                   
DBREF  5I0S A    1   200  UNP    P21816   CDO1_RAT         1    200             
SEQRES   1 A  200  MET GLU ARG THR GLU LEU LEU LYS PRO ARG THR LEU ALA          
SEQRES   2 A  200  ASP LEU ILE ARG ILE LEU HIS GLU LEU PHE ALA GLY ASP          
SEQRES   3 A  200  GLU VAL ASN VAL GLU GLU VAL GLN ALA VAL LEU GLU ALA          
SEQRES   4 A  200  TYR GLU SER ASN PRO ALA GLU TRP ALA LEU TYR ALA LYS          
SEQRES   5 A  200  PHE ASP GLN TYR ARG TYR THR ARG ASN LEU VAL ASP GLN          
SEQRES   6 A  200  GLY ASN GLY LYS PHE ASN LEU MET ILE LEU CYS TRP GLY          
SEQRES   7 A  200  GLU GLY HIS GLY SER SER ILE HIS ASP HIS THR ASP SER          
SEQRES   8 A  200  HIS CYS PHE LEU LYS LEU LEU GLN GLY ASN LEU LYS GLU          
SEQRES   9 A  200  THR LEU PHE ASP TRP PRO ASP LYS LYS SER ASN GLU MET          
SEQRES  10 A  200  ILE LYS LYS SER GLU ARG THR LEU ARG GLU ASN GLN CYS          
SEQRES  11 A  200  ALA TYR ILE ASN ASP SER ILE GLY LEU HIS ARG VAL GLU          
SEQRES  12 A  200  ASN VAL SER HIS THR GLU PRO ALA VAL SER LEU HIS LEU          
SEQRES  13 A  200  TYR SER PRO PRO PHE ASP THR CSS HIS ALA PHE ASP GLN          
SEQRES  14 A  200  ARG THR GLY HIS LYS ASN LYS VAL THR MET THR PHE HIS          
SEQRES  15 A  200  SER LYS PHE GLY ILE ARG THR PRO PHE THR THR SER GLY          
SEQRES  16 A  200  SER LEU GLU ASN ASN                                          
MODRES 5I0S CSS A  164  CYS  MODIFIED RESIDUE                                   
HET    CSS  A 164      22                                                       
HET     FE  A 501       1                                                       
HET    THJ  A 502       5                                                       
HETNAM     CSS S-MERCAPTOCYSTEINE                                               
HETNAM      FE FE (III) ION                                                     
HETNAM     THJ THIOSULFATE                                                      
FORMUL   1  CSS    C3 H7 N O2 S2                                                
FORMUL   2   FE    FE 3+                                                        
FORMUL   3  THJ    O3 S2 2-                                                     
FORMUL   4  HOH   *327(H2 O)                                                    
HELIX    1 AA1 THR A   11  PHE A   23  1                                  13    
HELIX    2 AA2 ASN A   29  TYR A   40  1                                  12    
HELIX    3 AA3 ASN A   43  ALA A   48  1                                   6    
HELIX    4 AA4 LEU A   49  ALA A   51  5                                   3    
HELIX    5 AA5 GLN A   65  LYS A   69  5                                   5    
SHEET    1 AA1 7 CYS A 130  ILE A 133  0                                        
SHEET    2 AA1 7 HIS A  92  GLN A  99 -1  N  LEU A  95   O  ALA A 131           
SHEET    3 AA1 7 ALA A 151  SER A 158 -1  O  LEU A 154   N  LYS A  96           
SHEET    4 AA1 7 ASN A  71  TRP A  77 -1  N  MET A  73   O  HIS A 155           
SHEET    5 AA1 7 THR A  59  ASP A  64 -1  N  VAL A  63   O  LEU A  72           
SHEET    6 AA1 7 SER A 183  LYS A 184  1  O  SER A 183   N  LEU A  62           
SHEET    7 AA1 7 ILE A 187  ARG A 188 -1  O  ILE A 187   N  LYS A 184           
SHEET    1 AA2 3 ILE A  85  HIS A  86  0                                        
SHEET    2 AA2 3 THR A 163  PHE A 167 -1  O  PHE A 167   N  ILE A  85           
SHEET    3 AA2 3 LYS A 174  THR A 178 -1  O  VAL A 177   N  CSS A 164           
SHEET    1 AA3 3 SER A 121  LEU A 125  0                                        
SHEET    2 AA3 3 LEU A 102  PHE A 107 -1  N  LEU A 102   O  LEU A 125           
SHEET    3 AA3 3 LEU A 139  GLU A 143 -1  O  GLU A 143   N  LYS A 103           
LINK         NE2 HIS A  86                FE    FE A 501     1555   1555  2.01  
LINK         NE2 HIS A  88                FE    FE A 501     1555   1555  2.10  
LINK         SG  CYS A  93                 CE1 TYR A 157     1555   1555  1.80  
LINK         NE2 HIS A 140                FE    FE A 501     1555   1555  2.05  
LINK         C   THR A 163                 N  ACSS A 164     1555   1555  1.33  
LINK         C   THR A 163                 N  BCSS A 164     1555   1555  1.33  
LINK         C  ACSS A 164                 N   HIS A 165     1555   1555  1.33  
LINK         C  BCSS A 164                 N   HIS A 165     1555   1555  1.33  
LINK        FE    FE A 501                 S2 ATHJ A 502     1555   1555  2.28  
LINK        FE    FE A 501                 O  BHOH A 787     1555   1555  2.13  
CISPEP   1 SER A  158    PRO A  159          0        -5.93                     
SITE     1 AC1  5 HIS A  86  HIS A  88  HIS A 140  THJ A 502                    
SITE     2 AC1  5 HOH A 787                                                     
SITE     1 AC2 10 ARG A  60  HIS A  86  HIS A  88  HIS A 140                    
SITE     2 AC2 10 HIS A 155  TYR A 157   FE A 501  HOH A 684                    
SITE     3 AC2 10 HOH A 787  HOH A 845                                          
CRYST1   57.600   57.600  122.400  90.00  90.00  90.00 P 43 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      0.017361  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017361  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008170        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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