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Database: PDB
Entry: 5EZW
LinkDB: 5EZW
Original site: 5EZW 
HEADER    OXIDOREDUCTASE                          27-NOV-15   5EZW              
TITLE     THIOSULFATE BOUND RAT CYSTEINE DIOXYGENASE Y157H 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/Y155H_VARIANT             
KEYWDS    THIOETHER BOND, POST-TRANSLATIONAL MODIFICATION, POST TRANSLATIONAL,  
KEYWDS   2 POSTTRANSLATIONAL, CYSTEINE DIOXYGENASE, NON-HEME MONO-IRON, CUPIN,  
KEYWDS   3 TYROSINE TO HISTIDINE SUBSTITUTION, BETA BARREL, OXIDOREDUCTASE      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.FELLNER,E.P.TCHESNOKOV,G.N.L.JAMESON,S.M.WILBANKS                   
REVDAT   1   09-NOV-16 5EZW    0                                                
JRNL        AUTH   M.FELLNER,S.M.WILBANKS                                       
JRNL        TITL   THIOSULFATE BOUND RAT CYSTEINE DIOXYGENASE Y157H VARIANT     
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.65 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.10-2155                                     
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) : 1.65                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 26.12                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 24543                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.173                           
REMARK   3   R VALUE            (WORKING SET) : 0.172                           
REMARK   3   FREE R VALUE                     : 0.192                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.040                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2293                            
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 26.1183 -  4.1527    1.00     2849   129  0.1455 0.1454        
REMARK   3     2  4.1527 -  3.2982    1.00     2837   131  0.1452 0.1312        
REMARK   3     3  3.2982 -  2.8819    1.00     2821   145  0.1611 0.1869        
REMARK   3     4  2.8819 -  2.6187    1.00     2819   160  0.1767 0.2232        
REMARK   3     5  2.6187 -  2.4311    1.00     2798   180  0.1785 0.2239        
REMARK   3     6  2.4311 -  2.2879    1.00     2809   162  0.1805 0.1994        
REMARK   3     7  2.2879 -  2.1734    0.99     2808   145  0.1677 0.1784        
REMARK   3     8  2.1734 -  2.0788    1.00     2803   136  0.1650 0.1879        
REMARK   3     9  2.0788 -  1.9988    0.99     2780   169  0.1846 0.1987        
REMARK   3    10  1.9988 -  1.9298    0.99     2799   155  0.1821 0.1845        
REMARK   3    11  1.9298 -  1.8695    0.99     2786   149  0.1827 0.2224        
REMARK   3    12  1.8695 -  1.8161    0.99     2792   125  0.1871 0.2528        
REMARK   3    13  1.8161 -  1.7683    0.98     2777   177  0.2053 0.2317        
REMARK   3    14  1.7683 -  1.7252    0.91     2573   128  0.2479 0.3151        
REMARK   3    15  1.7252 -  1.6859    0.78     2213   114  0.3096 0.3355        
REMARK   3    16  1.6859 -  1.6501    0.69     1924    88  0.4006 0.4675        
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)     : 0.210            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.550           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 20.18                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 25.77                          
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      :  0.009           1583                                  
REMARK   3   ANGLE     :  0.858           2137                                  
REMARK   3   CHIRALITY :  0.053            229                                  
REMARK   3   PLANARITY :  0.005            278                                  
REMARK   3   DIHEDRAL  : 13.765            580                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 10                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 4 THROUGH 22 )                    
REMARK   3    ORIGIN FOR THE GROUP (A): -16.5425 -19.0819   9.4176              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1515 T22:   0.1595                                     
REMARK   3      T33:   0.1844 T12:   0.0140                                     
REMARK   3      T13:  -0.0011 T23:  -0.0733                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.9347 L22:   8.9195                                     
REMARK   3      L33:   8.3031 L12:   1.8265                                     
REMARK   3      L13:  -0.2741 L23:  -2.8189                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0159 S12:   0.3983 S13:  -0.6104                       
REMARK   3      S21:  -0.5221 S22:   0.0666 S23:   0.1579                       
REMARK   3      S31:   0.3635 S32:  -0.3840 S33:  -0.0658                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 23 THROUGH 39 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -22.8680 -10.7960   8.1753              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1335 T22:   0.1674                                     
REMARK   3      T33:   0.1650 T12:   0.0061                                     
REMARK   3      T13:  -0.0308 T23:  -0.0544                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.5028 L22:   7.3644                                     
REMARK   3      L33:   8.6532 L12:  -0.2163                                     
REMARK   3      L13:  -0.5539 L23:  -4.3898                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0407 S12:   0.4282 S13:   0.1321                       
REMARK   3      S21:  -0.3268 S22:   0.1373 S23:   0.4023                       
REMARK   3      S31:  -0.0121 S32:  -0.5554 S33:  -0.2014                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 40 THROUGH 58 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  -8.7521  -9.7829  25.6356              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0759 T22:   0.1183                                     
REMARK   3      T33:   0.0683 T12:   0.0078                                     
REMARK   3      T13:   0.0003 T23:   0.0213                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.9335 L22:   7.6049                                     
REMARK   3      L33:   4.4199 L12:   0.5778                                     
REMARK   3      L13:   1.7011 L23:   3.5644                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0483 S12:  -0.1156 S13:  -0.0977                       
REMARK   3      S21:   0.1551 S22:   0.0946 S23:  -0.2724                       
REMARK   3      S31:   0.0811 S32:   0.1132 S33:  -0.1369                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 59 THROUGH 107 )                  
REMARK   3    ORIGIN FOR THE GROUP (A): -16.0802  -2.7128  19.6328              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1122 T22:   0.1254                                     
REMARK   3      T33:   0.1324 T12:  -0.0105                                     
REMARK   3      T13:  -0.0042 T23:   0.0080                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6035 L22:   1.8763                                     
REMARK   3      L33:   1.6766 L12:  -0.6388                                     
REMARK   3      L13:   0.2122 L23:   0.3274                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0274 S12:   0.0184 S13:  -0.0204                       
REMARK   3      S21:  -0.0663 S22:   0.0531 S23:  -0.0156                       
REMARK   3      S31:  -0.0374 S32:  -0.0315 S33:  -0.0245                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 108 THROUGH 118 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -29.0311  16.5222  20.9408              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3725 T22:   0.2388                                     
REMARK   3      T33:   0.3692 T12:   0.1241                                     
REMARK   3      T13:  -0.0475 T23:  -0.0251                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.8297 L22:   9.7988                                     
REMARK   3      L33:   6.2407 L12:  -1.1763                                     
REMARK   3      L13:  -1.5015 L23:   1.6396                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1203 S12:  -0.1871 S13:   1.0884                       
REMARK   3      S21:   0.2231 S22:  -0.0185 S23:   0.7678                       
REMARK   3      S31:  -1.2931 S32:  -0.7869 S33:   0.0610                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 119 THROUGH 133 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -26.5692  -4.8834  23.9788              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1486 T22:   0.2303                                     
REMARK   3      T33:   0.2705 T12:  -0.0162                                     
REMARK   3      T13:   0.0272 T23:   0.0008                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4880 L22:   3.3511                                     
REMARK   3      L33:   4.5237 L12:  -0.9541                                     
REMARK   3      L13:  -1.1535 L23:   0.4841                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0124 S12:  -0.3188 S13:  -0.2085                       
REMARK   3      S21:   0.2826 S22:  -0.0217 S23:   0.5487                       
REMARK   3      S31:  -0.0867 S32:  -0.3615 S33:  -0.0039                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 134 THROUGH 143 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -24.3093   3.9014  19.5493              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1306 T22:   0.1514                                     
REMARK   3      T33:   0.1539 T12:   0.0327                                     
REMARK   3      T13:  -0.0068 T23:  -0.0211                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.8479 L22:   7.0010                                     
REMARK   3      L33:   2.0373 L12:  -2.9425                                     
REMARK   3      L13:   2.2105 L23:  -4.9707                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1940 S12:  -0.1282 S13:  -0.0275                       
REMARK   3      S21:   0.0959 S22:   0.0885 S23:   0.2698                       
REMARK   3      S31:  -0.3412 S32:  -0.5443 S33:   0.2670                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 144 THROUGH 167 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -15.7060  -0.6757  21.8139              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0920 T22:   0.1340                                     
REMARK   3      T33:   0.1586 T12:   0.0052                                     
REMARK   3      T13:   0.0013 T23:   0.0042                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1059 L22:   1.7988                                     
REMARK   3      L33:   2.4744 L12:  -0.5349                                     
REMARK   3      L13:   0.5515 L23:   0.4379                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0014 S12:   0.0004 S13:   0.0679                       
REMARK   3      S21:  -0.0621 S22:   0.0142 S23:   0.0297                       
REMARK   3      S31:  -0.0560 S32:   0.0315 S33:  -0.0287                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 168 THROUGH 178 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -18.6050  15.8575  21.7870              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2859 T22:   0.2333                                     
REMARK   3      T33:   0.3415 T12:   0.0092                                     
REMARK   3      T13:  -0.0614 T23:  -0.0932                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0937 L22:   6.9994                                     
REMARK   3      L33:   7.5766 L12:  -4.7587                                     
REMARK   3      L13:  -6.1649 L23:   2.8861                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1769 S12:  -0.7512 S13:   1.1445                       
REMARK   3      S21:   0.1523 S22:   0.2847 S23:  -0.7279                       
REMARK   3      S31:  -0.8306 S32:   0.2981 S33:  -0.3457                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 179 THROUGH 190 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.4931  -1.6376  18.5306              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1311 T22:   0.2009                                     
REMARK   3      T33:   0.2801 T12:  -0.0358                                     
REMARK   3      T13:   0.0092 T23:   0.0167                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.7131 L22:   6.4458                                     
REMARK   3      L33:   4.6062 L12:  -4.7429                                     
REMARK   3      L13:  -1.0611 L23:   0.5125                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0494 S12:   0.2817 S13:   0.6236                       
REMARK   3      S21:  -0.1234 S22:   0.1474 S23:  -0.0653                       
REMARK   3      S31:  -0.2347 S32:   0.3326 S33:  -0.1124                       
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 5EZW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-NOV-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000215777.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 29-OCT-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 93                                 
REMARK 200  PH                             : 6.2                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : OSMIC VARIMAX OPTICS               
REMARK 200  OPTICS                         : OSMIC VARIMAX OPTICS               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS 0.3.11                     
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 24590                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.650                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 26.120                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.7                               
REMARK 200  DATA REDUNDANCY                : 24.10                              
REMARK 200  R MERGE                    (I) : 0.07300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 29.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.65                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.68                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 68.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 11.70                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.82300                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.400                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: 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   (%): 41.59                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.11                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: HANGING DROPS OF 3 MICROL OF             
REMARK 280  APPROXIMATELY 25 MG/ML Y157H-CDO (20MM TRIS-HCL, PH 8.0) AND 1      
REMARK 280  MICROL RESERVOIR BUFFER CONTAINING SEEDS FROM WT-CDO WERE           
REMARK 280  ALLOWED TO EQUILIBRATE ABOVE THE RESERVOIR BUFFER (26% (W/V)        
REMARK 280  POLYETHYLENE GLYCOL 4000, 200 MM AMMONIUM ACETATE, 100 MM SODIUM    
REMARK 280  CITRATE)., PH 6.2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE       
REMARK 280  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       61.21000            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       28.87500            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       28.87500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       91.81500            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       28.87500            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       28.87500            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       30.60500            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       28.87500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       28.87500            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       91.81500            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       28.87500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       28.87500            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       30.60500            
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       61.21000            
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   OE2  GLU A     5     O    HOH A   401              2.05            
REMARK 500   O    HOH A   557     O    HOH A   598              2.08            
REMARK 500   O    HOH A   581     O    HOH A   585              2.14            
REMARK 500   OE1  GLU A    38     O    HOH A   402              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       -7.12     76.12                                   
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                             FE2 A 301  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  86   NE2                                                    
REMARK 620 2 HIS A  88   NE2 103.0                                              
REMARK 620 3 HIS A 140   NE2  97.2  97.9                                        
REMARK 620 4 THJ A 302   S2  117.5 125.3 110.8                                  
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 FE2 A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue THJ A 302                 
DBREF  5EZW A    1   200  UNP    P21816   CDO1_RAT         1    200             
SEQADV 5EZW HIS A  157  UNP  P21816    TYR   157 ENGINEERED MUTATION            
SEQADV 5EZW SER A  201  UNP  P21816              EXPRESSION TAG                 
SEQADV 5EZW ALA A  202  UNP  P21816              EXPRESSION TAG                 
SEQADV 5EZW TRP A  203  UNP  P21816              EXPRESSION TAG                 
SEQADV 5EZW SER A  204  UNP  P21816              EXPRESSION TAG                 
SEQADV 5EZW HIS A  205  UNP  P21816              EXPRESSION TAG                 
SEQADV 5EZW PRO A  206  UNP  P21816              EXPRESSION TAG                 
SEQADV 5EZW GLN A  207  UNP  P21816              EXPRESSION TAG                 
SEQADV 5EZW PHE A  208  UNP  P21816              EXPRESSION TAG                 
SEQADV 5EZW GLU A  209  UNP  P21816              EXPRESSION TAG                 
SEQADV 5EZW 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 CYS 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  HIS 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    THJ  A 302       5                                                       
HETNAM     FE2 FE (II) ION                                                      
HETNAM     THJ THIOSULFATE                                                      
FORMUL   2  FE2    FE 2+                                                        
FORMUL   3  THJ    O3 S2 2-                                                     
FORMUL   4  HOH   *243(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 106   O  LYS A 120           
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   FE2 A 301     1555   1555  2.01  
LINK         NE2 HIS A  88                FE   FE2 A 301     1555   1555  2.06  
LINK         NE2 HIS A 140                FE   FE2 A 301     1555   1555  2.09  
LINK        FE   FE2 A 301                 S2  THJ A 302     1555   1555  2.25  
CISPEP   1 SER A  158    PRO A  159          0        -3.96                     
SITE     1 AC1  4 HIS A  86  HIS A  88  HIS A 140  THJ A 302                    
SITE     1 AC2  9 ARG A  60  HIS A  86  HIS A  88  HIS A 140                    
SITE     2 AC2  9 HIS A 155  HIS A 157  FE2 A 301  HOH A 469                    
SITE     3 AC2  9 HOH A 500                                                     
CRYST1   57.750   57.750  122.420  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      0.017316  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017316  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008169        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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