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Database: PDB
Entry: 4UBG
LinkDB: 4UBG
Original site: 4UBG 
HEADER    OXIDOREDUCTASE                          13-AUG-14   4UBG              
TITLE     RESTING STATE OF RAT CYSTEINE DIOXYGENASE C93G VARIANT                
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;                                                     
COMPND   7 MUTATION: 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: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS;                            
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PPR-IBA1/RATCDO/C93GFVARIANT              
KEYWDS    CYSTEINE DIOXYGENASE, NON-HEME MONO-IRON, CUPIN, CYSTEINE TO GLYCINE  
KEYWDS   2 SUBSTITUTION, OXIDOREDUCTASE                                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.FELLNER,E.P.TCHESNOKOV,G.N.JAMESON,S.M.WILBANKS                     
REVDAT   6   22-NOV-17 4UBG    1       SOURCE JRNL   REMARK                     
REVDAT   5   25-FEB-15 4UBG    1       REMARK                                   
REVDAT   4   14-JAN-15 4UBG    1       JRNL                                     
REVDAT   3   17-DEC-14 4UBG    1       JRNL                                     
REVDAT   2   03-DEC-14 4UBG    1       JRNL                                     
REVDAT   1   26-NOV-14 4UBG    0                                                
JRNL        AUTH   C.G.DAVIES,M.FELLNER,E.P.TCHESNOKOV,S.M.WILBANKS,G.N.JAMESON 
JRNL        TITL   THE CYS-TYR CROSS-LINK OF CYSTEINE DIOXYGENASE CHANGES THE   
JRNL        TITL 2 OPTIMAL PH OF THE REACTION WITHOUT A STRUCTURAL CHANGE.      
JRNL        REF    BIOCHEMISTRY                  V.  53  7961 2014              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   25390690                                                     
JRNL        DOI    10.1021/BI501277A                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.9                                           
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 : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 42.10                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 89.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 14449                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.202                           
REMARK   3   FREE R VALUE                     : 0.241                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : NULL                                          
REMARK   3   SHRINKAGE RADIUS   : NULL                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : NULL             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL             
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 16.83                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 22.30                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  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      :   NULL           NULL                                  
REMARK   3   ANGLE     :   NULL           NULL                                  
REMARK   3   CHIRALITY :   NULL           NULL                                  
REMARK   3   PLANARITY :   NULL           NULL                                  
REMARK   3   DIHEDRAL  :   NULL           NULL                                  
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 4UBG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-AUG-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000203143.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 09-MAR-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 93                                 
REMARK 200  PH                             : 6.3                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : AUSTRALIAN SYNCHROTRON             
REMARK 200  BEAMLINE                       : MX2                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.953700                           
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 7.1.0                       
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS 0.3.5                      
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 17317                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.820                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 52.320                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 88.3                               
REMARK 200  DATA REDUNDANCY                : 13.40                              
REMARK 200  R MERGE                    (I) : 0.12700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 16.8000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.82                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 12.90                              
REMARK 200  R MERGE FOR SHELL          (I) : 1.24600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.900                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER 2.5.6                                          
REMARK 200 STARTING MODEL: 4KWJ                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.97                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.12                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: HANGING DROPS OF 1.5 MICROL OF           
REMARK 280  APPROXIMATELY 7 MG/ML C93G-CDO (10MM SODIUMPHOSPHATE, 20MM NACL     
REMARK 280  PH 7.5) AND 0.6 MICROL WT-CDO SEEDS IN THEIR OWN GROWTH SOLUTION    
REMARK 280  (25% (W/V) POLYETHYLENE GLYCOL 1500, 13MM SUCCINATE, 44MM           
REMARK 280  SODIUMPHOSPHATE, 44MM GLYCINE) AND 1.5 MICROL RESERVOIR BUFFER      
REMARK 280  WERE ALLOWED TO EQUILIBRATE ABOVE THE RESERVOIR BUFFER (26% (W/V)   
REMARK 280  POLYETHYLENE GLYCOL 4000, 200 MM AMMONIUM ACETATE, 100 MM           
REMARK 280  SODIUM CITRATE)., PH 6.3, VAPOR DIFFUSION, HANGING DROP,            
REMARK 280  TEMPERATURE 291K                                                    
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       61.36500            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       28.92000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       28.92000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       92.04750            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       28.92000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       28.92000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       30.68250            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       28.92000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       28.92000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       92.04750            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       28.92000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       28.92000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       30.68250            
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       61.36500            
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     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 465     SER A   201                                                      
REMARK 465     ALA A   202                                                      
REMARK 465     TRP A   203                                                      
REMARK 465     SER A   204                                                      
REMARK 465     HIS A   205                                                      
REMARK 465     PRO A   206                                                      
REMARK 465     GLN A   207                                                      
REMARK 465     PHE A   208                                                      
REMARK 465     GLU A   209                                                      
REMARK 465     LYS A   210                                                      
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   OE1  GLU A    38     O    HOH A   567              1.84            
REMARK 500   O    HOH A   408     O    HOH A   454              1.89            
REMARK 500   O    HOH A   545     O    HOH A   612              1.90            
REMARK 500   OD1  ASN A   175     O    HOH A   589              1.90            
REMARK 500   ND1  HIS A   173     O    HOH A   587              1.91            
REMARK 500   NH2  ARG A    10     O    HOH A   610              1.94            
REMARK 500   NE2  GLN A    65     O    HOH A   615              1.97            
REMARK 500   OD2  ASP A    26     O    HOH A   401              2.00            
REMARK 500   O    LYS A   112     O    HOH A   606              2.03            
REMARK 500   O    HOH A   446     O    HOH A   457              2.04            
REMARK 500   O    HOH A   468     O    HOH A   582              2.06            
REMARK 500   O    HOH A   531     O    HOH A   536              2.07            
REMARK 500   O    HOH A   578     O    HOH A   581              2.10            
REMARK 500   O    THR A   171     O    HOH A   564              2.10            
REMARK 500   NH2  ARG A   123     O    HOH A   500              2.10            
REMARK 500   O    HOH A   408     O    HOH A   463              2.15            
REMARK 500   NZ   LYS A   112     O    HOH A   402              2.17            
REMARK 500   O    HOH A   554     O    HOH A   568              2.19            
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  67       46.89     39.75                                   
REMARK 500    ASN A 128      -12.48     74.64                                   
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 600        DISTANCE =  6.01 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                              NA A 310  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 PRO A   9   O                                                      
REMARK 620 2 HOH A 501   O   124.0                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 302  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A  54   O                                                      
REMARK 620 2 ARG A  57   O    75.4                                              
REMARK 620 3 CYS A  76   O   164.2  98.8                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 308  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 LEU A  62   O                                                      
REMARK 620 2 SER A 183   OG  130.9                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 309  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLY A  82   O                                                      
REMARK 620 2 HOH A 482   O   118.0                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             FE2 A 301  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  86   NE2                                                    
REMARK 620 2 HIS A  88   NE2 104.6                                              
REMARK 620 3 HIS A 140   NE2  91.4  95.3                                        
REMARK 620 4 HOH A 562   O   146.6  98.9 109.9                                  
REMARK 620 5 HOH A 563   O    94.0 160.9  88.3  62.4                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 304  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASN A 101   O                                                      
REMARK 620 2 ASN A 144   OD1  71.8                                              
REMARK 620 3 GLU A 149   O   146.3  77.6                                        
REMARK 620 4 HOH A 414   O    95.7 119.2 111.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 305  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 LYS A 103   O                                                      
REMARK 620 2 THR A 105   OG1 117.5                                              
REMARK 620 3 GLU A 143   OE1 122.1 104.0                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 303  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A 135   OD1                                                    
REMARK 620 2 GLY A 138   O   125.2                                              
REMARK 620 N                    1                                               
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 306  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH A 532   O                                                      
REMARK 620 2 HOH A 516   O    92.8                                              
REMARK 620 N                    1                                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FE2 A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 302                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 303                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 304                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 305                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 306                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 307                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 308                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 309                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 310                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4UBH   RELATED DB: PDB                                   
DBREF  4UBG A    1   200  UNP    P21816   CDO1_RAT         1    200             
SEQADV 4UBG GLY A   93  UNP  P21816    CYS    93 ENGINEERED MUTATION            
SEQADV 4UBG SER A  201  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBG ALA A  202  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBG TRP A  203  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBG SER A  204  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBG HIS A  205  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBG PRO A  206  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBG GLN A  207  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBG PHE A  208  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBG GLU A  209  UNP  P21816              EXPRESSION TAG                 
SEQADV 4UBG LYS A  210  UNP  P21816              EXPRESSION TAG                 
SEQRES   1 A  210  MET GLU ARG THR GLU LEU LEU LYS PRO ARG THR LEU ALA          
SEQRES   2 A  210  ASP LEU ILE ARG ILE LEU HIS GLU LEU PHE ALA GLY ASP          
SEQRES   3 A  210  GLU VAL ASN VAL GLU GLU VAL GLN ALA VAL LEU GLU ALA          
SEQRES   4 A  210  TYR GLU SER ASN PRO ALA GLU TRP ALA LEU TYR ALA LYS          
SEQRES   5 A  210  PHE ASP GLN TYR ARG TYR THR ARG ASN LEU VAL ASP GLN          
SEQRES   6 A  210  GLY ASN GLY LYS PHE ASN LEU MET ILE LEU CYS TRP GLY          
SEQRES   7 A  210  GLU GLY HIS GLY SER SER ILE HIS ASP HIS THR ASP SER          
SEQRES   8 A  210  HIS GLY PHE LEU LYS LEU LEU GLN GLY ASN LEU LYS GLU          
SEQRES   9 A  210  THR LEU PHE ASP TRP PRO ASP LYS LYS SER ASN GLU MET          
SEQRES  10 A  210  ILE LYS LYS SER GLU ARG THR LEU ARG GLU ASN GLN CYS          
SEQRES  11 A  210  ALA TYR ILE ASN ASP SER ILE GLY LEU HIS ARG VAL GLU          
SEQRES  12 A  210  ASN VAL SER HIS THR GLU PRO ALA VAL SER LEU HIS LEU          
SEQRES  13 A  210  TYR SER PRO PRO PHE ASP THR CYS HIS ALA PHE ASP GLN          
SEQRES  14 A  210  ARG THR GLY HIS LYS ASN LYS VAL THR MET THR PHE HIS          
SEQRES  15 A  210  SER LYS PHE GLY ILE ARG THR PRO PHE THR THR SER GLY          
SEQRES  16 A  210  SER LEU GLU ASN ASN SER ALA TRP SER HIS PRO GLN PHE          
SEQRES  17 A  210  GLU LYS                                                      
HET    FE2  A 301       1                                                       
HET     NA  A 302       1                                                       
HET     NA  A 303       1                                                       
HET     NA  A 304       1                                                       
HET     NA  A 305       1                                                       
HET     NA  A 306       1                                                       
HET     NA  A 307       1                                                       
HET     NA  A 308       1                                                       
HET     NA  A 309       1                                                       
HET     NA  A 310       1                                                       
HETNAM     FE2 FE (II) ION                                                      
HETNAM      NA SODIUM ION                                                       
FORMUL   2  FE2    FE 2+                                                        
FORMUL   3   NA    9(NA 1+)                                                     
FORMUL  12  HOH   *215(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  CYS A 164           
SHEET    1 AA3 3 LYS A 119  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  LEU A 139   N  PHE A 107           
LINK         O   PRO A   9                NA    NA A 310     1555   1555  2.54  
LINK         O   ASP A  54                NA    NA A 302     1555   1555  2.88  
LINK         O   ARG A  57                NA    NA A 302     1555   1555  2.87  
LINK         O   LEU A  62                NA    NA A 308     1555   1555  2.85  
LINK         O   CYS A  76                NA    NA A 302     1555   1555  2.98  
LINK         O   GLY A  82                NA    NA A 309     1555   1555  2.90  
LINK         NE2 HIS A  86                FE   FE2 A 301     1555   1555  2.09  
LINK         NE2 HIS A  88                FE   FE2 A 301     1555   1555  2.31  
LINK         O   ASN A 101                NA    NA A 304     1555   1555  3.16  
LINK         O   LYS A 103                NA    NA A 305     1555   1555  3.01  
LINK         OG1 THR A 105                NA    NA A 305     1555   1555  2.62  
LINK         OD1 ASP A 135                NA    NA A 303     1555   1555  2.60  
LINK         O   GLY A 138                NA    NA A 303     1555   1555  2.58  
LINK         NE2 HIS A 140                FE   FE2 A 301     1555   1555  2.24  
LINK         OE1 GLU A 143                NA    NA A 305     1555   1555  2.63  
LINK         OD1 ASN A 144                NA    NA A 304     1555   1555  2.73  
LINK         O   GLU A 149                NA    NA A 304     1555   1555  2.94  
LINK         O   THR A 180                NA    NA A 307     1555   1555  3.11  
LINK         OG  SER A 183                NA    NA A 308     1555   1555  2.80  
LINK        FE   FE2 A 301                 O   HOH A 562     1555   1555  1.89  
LINK        FE   FE2 A 301                 O   HOH A 563     1555   1555  2.59  
LINK        NA    NA A 304                 O   HOH A 414     1555   1555  2.85  
LINK        NA    NA A 306                 O   HOH A 532     1555   1555  2.88  
LINK        NA    NA A 306                 O   HOH A 516     1555   1555  2.80  
LINK        NA    NA A 309                 O   HOH A 482     1555   1555  2.97  
LINK        NA    NA A 310                 O   HOH A 501     1555   1555  2.95  
CISPEP   1 SER A  158    PRO A  159          0        -3.38                     
SITE     1 AC1  5 HIS A  86  HIS A  88  HIS A 140  HOH A 562                    
SITE     2 AC1  5 HOH A 563                                                     
SITE     1 AC2  4 PHE A  53  ASP A  54  ARG A  57  CYS A  76                    
SITE     1 AC3  5 ASP A  87  HIS A  88  ASN A 134  ASP A 135                    
SITE     2 AC3  5 GLY A 138                                                     
SITE     1 AC4  5 ASN A 101  ASN A 144  SER A 146  GLU A 149                    
SITE     2 AC4  5 HOH A 414                                                     
SITE     1 AC5  4 LYS A 103  THR A 105  ARG A 141  GLU A 143                    
SITE     1 AC6  6 THR A  11  LEU A  12  ALA A  13  GLU A  46                    
SITE     2 AC6  6 HOH A 516  HOH A 532                                          
SITE     1 AC7  5 TYR A  56  THR A  59  ARG A  60  THR A 180                    
SITE     2 AC7  5 HIS A 182                                                     
SITE     1 AC8  6 TYR A  50  LEU A  62  SER A 183  LYS A 184                    
SITE     2 AC8  6 PHE A 185  GLY A 186                                          
SITE     1 AC9  5 ARG A  57  TYR A  58  HIS A  81  GLY A  82                    
SITE     2 AC9  5 HOH A 482                                                     
SITE     1 AD1  5 LYS A   8  PRO A   9  TYR A  40  GLU A  41                    
SITE     2 AD1  5 HOH A 501                                                     
CRYST1   57.840   57.840  122.730  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      0.017289  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017289  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008148        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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