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Database: PDB
Entry: 4NRG
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HEADER    LIGASE                                  26-NOV-13   4NRG              
TITLE     CRYSTAL STRUCTURE OF A HUMAN MMS2/UBC13 D118G MUTANT                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UBIQUITIN-CONJUGATING ENZYME E2 VARIANT 2;                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: DDVIT 1, ENTEROCYTE DIFFERENTIATION-ASSOCIATED FACTOR 1,    
COMPND   5 EDAF-1, ENTEROCYTE DIFFERENTIATION-PROMOTING FACTOR 1, EDPF-1, MMS2  
COMPND   6 HOMOLOG, VITAMIN D3-INDUCIBLE PROTEIN;                               
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: UBIQUITIN-CONJUGATING ENZYME E2 N;                         
COMPND  10 CHAIN: B;                                                            
COMPND  11 SYNONYM: BENDLESS-LIKE UBIQUITIN-CONJUGATING ENZYME, UBC13, UBCH13,  
COMPND  12 UBIQUITIN CARRIER PROTEIN N, UBIQUITIN-PROTEIN LIGASE N;             
COMPND  13 EC: 6.3.2.19;                                                        
COMPND  14 ENGINEERED: YES;                                                     
COMPND  15 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: MMS2, UBE2V2, UEV2;                                            
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)-RIPL;                            
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PHIS-P1;                                  
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 GENE: BLU, UBE2N;                                                    
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)-RIPL;                            
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PHIS-P1                                   
KEYWDS    UBC13, MMS2, E2, UBIQUITIN CONJUGATING ENZYME, LIGASE                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.D.HODGE,R.A.EDWARDS,J.N.M.GLOVER                                    
REVDAT   2   31-DEC-14 4NRG    1       JRNL                                     
REVDAT   1   10-DEC-14 4NRG    0                                                
JRNL        AUTH   M.K.ROUT,C.D.HODGE,C.J.MARKIN,X.XU,J.N.GLOVER,W.XIAO,        
JRNL        AUTH 2 L.SPYRACOPOULOS                                              
JRNL        TITL   STOCHASTIC GATE DYNAMICS REGULATE THE CATALYTIC ACTIVITY OF  
JRNL        TITL 2 UBIQUITINATION ENZYMES.                                      
JRNL        REF    J.AM.CHEM.SOC.                V. 136 17446 2014              
JRNL        REFN                   ISSN 0002-7863                               
JRNL        PMID   25423605                                                     
JRNL        DOI    10.1021/JA505440B                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.1_1168)                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 22.14                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.370                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 21572                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.180                           
REMARK   3   R VALUE            (WORKING SET) : 0.178                           
REMARK   3   FREE R VALUE                     : 0.211                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.220                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1126                            
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 22.1374 -  3.8908    0.99     2828   140  0.1542 0.1708        
REMARK   3     2  3.8908 -  3.0910    0.98     2655   138  0.1694 0.1917        
REMARK   3     3  3.0910 -  2.7010    0.97     2600   149  0.1938 0.2395        
REMARK   3     4  2.7010 -  2.4544    0.96     2517   153  0.1985 0.2267        
REMARK   3     5  2.4544 -  2.2787    0.95     2552   135  0.1858 0.2453        
REMARK   3     6  2.2787 -  2.1445    0.94     2458   165  0.1900 0.2311        
REMARK   3     7  2.1445 -  2.0371    0.93     2479   118  0.2099 0.2747        
REMARK   3     8  2.0371 -  1.9485    0.89     2357   128  0.2374 0.2905        
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)     : 0.200            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 22.090           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 26.98                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 36.11                          
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      :  0.005           2394                                  
REMARK   3   ANGLE     :  0.860           3256                                  
REMARK   3   CHIRALITY :  0.059            350                                  
REMARK   3   PLANARITY :  0.003            432                                  
REMARK   3   DIHEDRAL  : 11.801            936                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 12                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: chain 'A' and (resid 6 through 35 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  21.8344  13.9803  18.9881              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1300 T22:   0.1497                                     
REMARK   3      T33:   0.1864 T12:  -0.0136                                     
REMARK   3      T13:  -0.0243 T23:   0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4792 L22:   2.4590                                     
REMARK   3      L33:   7.7705 L12:  -0.9644                                     
REMARK   3      L13:   0.4972 L23:   1.6907                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0699 S12:  -0.0370 S13:  -0.1723                       
REMARK   3      S21:   0.3387 S22:  -0.1105 S23:  -0.1506                       
REMARK   3      S31:   0.5303 S32:   0.0574 S33:   0.2149                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: chain 'A' and (resid 36 through 78 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  15.7650  19.9963  11.1504              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1151 T22:   0.1194                                     
REMARK   3      T33:   0.1848 T12:   0.0172                                     
REMARK   3      T13:   0.0025 T23:  -0.0450                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0423 L22:   1.3719                                     
REMARK   3      L33:   5.0151 L12:   0.0554                                     
REMARK   3      L13:   1.8975 L23:   0.1390                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2306 S12:   0.0040 S13:   0.0802                       
REMARK   3      S21:   0.1374 S22:   0.0087 S23:  -0.0339                       
REMARK   3      S31:  -0.1811 S32:   0.1367 S33:   0.1677                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: chain 'A' and (resid 79 through 127 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):   6.9811  16.3273  10.3556              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0966 T22:   0.1504                                     
REMARK   3      T33:   0.1354 T12:   0.0228                                     
REMARK   3      T13:   0.0208 T23:  -0.0416                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.6354 L22:   2.6702                                     
REMARK   3      L33:   4.7275 L12:   0.7020                                     
REMARK   3      L13:   1.7854 L23:  -1.2423                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0706 S12:  -0.2848 S13:   0.0142                       
REMARK   3      S21:   0.1339 S22:   0.1271 S23:   0.1395                       
REMARK   3      S31:   0.0264 S32:  -0.3642 S33:  -0.0638                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: chain 'A' and (resid 128 through 145 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   5.8742  19.3085  -1.9960              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1119 T22:   0.1836                                     
REMARK   3      T33:   0.1555 T12:   0.0237                                     
REMARK   3      T13:  -0.0497 T23:  -0.0772                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.6025 L22:   7.4418                                     
REMARK   3      L33:   8.2037 L12:   0.2343                                     
REMARK   3      L13:  -1.0764 L23:  -1.1938                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3555 S12:   0.2842 S13:   0.3000                       
REMARK   3      S21:  -0.1745 S22:   0.2693 S23:   0.2644                       
REMARK   3      S31:  -0.1486 S32:   0.2542 S33:   0.0843                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: chain 'B' and (resid 2 through 17 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  25.2218  12.0223  48.1338              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5095 T22:   0.4180                                     
REMARK   3      T33:   0.4898 T12:   0.0821                                     
REMARK   3      T13:   0.0352 T23:   0.0878                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.0616 L22:   8.3017                                     
REMARK   3      L33:   9.6406 L12:   2.1621                                     
REMARK   3      L13:   0.4389 L23:   5.2709                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3577 S12:  -0.0871 S13:   0.5695                       
REMARK   3      S21:   0.2270 S22:  -0.3037 S23:  -0.3793                       
REMARK   3      S31:   0.1890 S32:   0.7698 S33:  -0.0193                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: chain 'B' and (resid 18 through 27 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  29.2361  25.0097  46.3420              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6202 T22:   0.5211                                     
REMARK   3      T33:   0.2838 T12:  -0.1044                                     
REMARK   3      T13:  -0.0290 T23:   0.0918                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3433 L22:   5.1458                                     
REMARK   3      L33:   4.8413 L12:   2.3263                                     
REMARK   3      L13:   4.3550 L23:   3.0163                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.8436 S12:  -1.0462 S13:  -0.1704                       
REMARK   3      S21:   0.5191 S22:   0.5109 S23:   0.1445                       
REMARK   3      S31:   0.0252 S32:  -1.4138 S33:   0.2165                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: chain 'B' and (resid 28 through 57 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  28.8444  26.0011  37.6355              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3193 T22:   0.1568                                     
REMARK   3      T33:   0.1180 T12:   0.0571                                     
REMARK   3      T13:  -0.0548 T23:   0.0157                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.3955 L22:   9.5831                                     
REMARK   3      L33:   2.4727 L12:   7.1250                                     
REMARK   3      L13:  -1.7910 L23:  -0.0586                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3728 S12:   0.0041 S13:   0.2798                       
REMARK   3      S21:   0.8183 S22:  -0.0329 S23:   0.2267                       
REMARK   3      S31:   0.1393 S32:   0.0119 S33:  -0.3052                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: chain 'B' and (resid 58 through 76 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  29.3662  17.5121  32.5592              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3566 T22:   0.1928                                     
REMARK   3      T33:   0.1915 T12:   0.0631                                     
REMARK   3      T13:   0.0067 T23:  -0.0628                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.6380 L22:   6.7551                                     
REMARK   3      L33:   2.8061 L12:   0.9208                                     
REMARK   3      L13:   0.2033 L23:  -2.2469                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1254 S12:   0.0841 S13:  -0.6279                       
REMARK   3      S21:  -0.0080 S22:   0.1907 S23:   0.2577                       
REMARK   3      S31:   0.7155 S32:   0.2116 S33:  -0.0983                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: chain 'B' and (resid 77 through 100 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  37.0987  16.6562  30.8206              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4313 T22:   0.3842                                     
REMARK   3      T33:   0.3951 T12:   0.2185                                     
REMARK   3      T13:   0.0440 T23:   0.0171                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8011 L22:   5.1512                                     
REMARK   3      L33:   2.6077 L12:   0.0877                                     
REMARK   3      L13:   1.6268 L23:  -2.7312                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0780 S12:  -0.0969 S13:  -0.8935                       
REMARK   3      S21:  -0.3720 S22:   0.0812 S23:  -0.1591                       
REMARK   3      S31:   0.9834 S32:   0.4464 S33:   0.0667                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: chain 'B' and (resid 101 through 113 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  37.7531  21.4319  40.2244              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3816 T22:   0.4861                                     
REMARK   3      T33:   0.3105 T12:   0.0850                                     
REMARK   3      T13:  -0.0956 T23:   0.1181                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.7821 L22:   3.5936                                     
REMARK   3      L33:   3.8454 L12:   3.9543                                     
REMARK   3      L13:  -4.2239 L23:  -3.5699                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0415 S12:  -1.5902 S13:  -1.0167                       
REMARK   3      S21:   0.7972 S22:  -0.1694 S23:  -0.7342                       
REMARK   3      S31:  -0.5454 S32:   0.1864 S33:   0.1510                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: chain 'B' and (resid 114 through 132 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  46.2575  27.4013  22.9479              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4816 T22:   1.1196                                     
REMARK   3      T33:   0.6482 T12:  -0.0913                                     
REMARK   3      T13:   0.1251 T23:  -0.2541                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.7489 L22:   1.9594                                     
REMARK   3      L33:   5.4871 L12:   1.6871                                     
REMARK   3      L13:   3.7200 L23:   1.3606                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1786 S12:   1.8645 S13:  -1.4361                       
REMARK   3      S21:  -0.8339 S22:   1.1475 S23:  -0.6366                       
REMARK   3      S31:   0.4346 S32:  -0.6829 S33:  -0.7680                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: chain 'B' and (resid 133 through 150 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  38.2733  38.5369  28.3558              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1700 T22:   0.3262                                     
REMARK   3      T33:   0.1721 T12:  -0.0542                                     
REMARK   3      T13:   0.0158 T23:  -0.0085                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.9447 L22:   6.7982                                     
REMARK   3      L33:   4.6541 L12:  -3.5808                                     
REMARK   3      L13:   1.6936 L23:  -0.6249                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1157 S12:   0.5239 S13:   0.4887                       
REMARK   3      S21:   0.1589 S22:   0.1767 S23:  -0.3840                       
REMARK   3      S31:  -0.6658 S32:   0.7433 S33:  -0.1292                       
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 4NRG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-NOV-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB083563.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 04-FEB-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.8                                
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 RUH3R                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21609                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.950                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.3                               
REMARK 200  DATA REDUNDANCY                : 4.200                              
REMARK 200  R MERGE                    (I) : 0.09000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.98                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 89.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.80                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.43900                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1J7D                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.12                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.24                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 8000, 0.1 M SODIUM CITRATE, PH   
REMARK 280  6.8, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       22.13600            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       46.04650            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       36.80800            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       46.04650            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.13600            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       36.80800            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1520 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 15320 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -9.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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     GLY A    -7                                                      
REMARK 465     PRO A    -6                                                      
REMARK 465     LEU A    -5                                                      
REMARK 465     GLY A    -4                                                      
REMARK 465     SER A    -3                                                      
REMARK 465     PRO A    -2                                                      
REMARK 465     GLU A    -1                                                      
REMARK 465     PHE A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     VAL A     3                                                      
REMARK 465     SER A     4                                                      
REMARK 465     THR A     5                                                      
REMARK 465     GLY B    -7                                                      
REMARK 465     PRO B    -6                                                      
REMARK 465     LEU B    -5                                                      
REMARK 465     GLY B    -4                                                      
REMARK 465     SER B    -3                                                      
REMARK 465     PRO B    -2                                                      
REMARK 465     GLU B    -1                                                      
REMARK 465     PHE B     0                                                      
REMARK 465     MET B     1                                                      
REMARK 465     LEU B   121                                                      
REMARK 465     ALA B   122                                                      
REMARK 465     ASN B   151                                                      
REMARK 465     ILE B   152                                                      
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    LYS B  92      -78.21   -150.27                                   
REMARK 500    ALA B 114       83.78   -150.55                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4NR3   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4NRI   RELATED DB: PDB                                   
DBREF  4NRG A    1   145  UNP    Q15819   UB2V2_HUMAN      1    145             
DBREF  4NRG B    1   152  UNP    P61088   UBE2N_HUMAN      1    152             
SEQADV 4NRG GLY A   -7  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NRG PRO A   -6  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NRG LEU A   -5  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NRG GLY A   -4  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NRG SER A   -3  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NRG PRO A   -2  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NRG GLU A   -1  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NRG PHE A    0  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NRG GLY B   -7  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NRG PRO B   -6  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NRG LEU B   -5  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NRG GLY B   -4  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NRG SER B   -3  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NRG PRO B   -2  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NRG GLU B   -1  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NRG PHE B    0  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NRG GLY B  118  UNP  P61088    ASP   118 ENGINEERED MUTATION            
SEQRES   1 A  153  GLY PRO LEU GLY SER PRO GLU PHE MET ALA VAL SER THR          
SEQRES   2 A  153  GLY VAL LYS VAL PRO ARG ASN PHE ARG LEU LEU GLU GLU          
SEQRES   3 A  153  LEU GLU GLU GLY GLN LYS GLY VAL GLY ASP GLY THR VAL          
SEQRES   4 A  153  SER TRP GLY LEU GLU ASP ASP GLU ASP MET THR LEU THR          
SEQRES   5 A  153  ARG TRP THR GLY MET ILE ILE GLY PRO PRO ARG THR ASN          
SEQRES   6 A  153  TYR GLU ASN ARG ILE TYR SER LEU LYS VAL GLU CYS GLY          
SEQRES   7 A  153  PRO LYS TYR PRO GLU ALA PRO PRO SER VAL ARG PHE VAL          
SEQRES   8 A  153  THR LYS ILE ASN MET ASN GLY ILE ASN ASN SER SER GLY          
SEQRES   9 A  153  MET VAL ASP ALA ARG SER ILE PRO VAL LEU ALA LYS TRP          
SEQRES  10 A  153  GLN ASN SER TYR SER ILE LYS VAL VAL LEU GLN GLU LEU          
SEQRES  11 A  153  ARG ARG LEU MET MET SER LYS GLU ASN MET LYS LEU PRO          
SEQRES  12 A  153  GLN PRO PRO GLU GLY GLN THR TYR ASN ASN                      
SEQRES   1 B  160  GLY PRO LEU GLY SER PRO GLU PHE MET ALA GLY LEU PRO          
SEQRES   2 B  160  ARG ARG ILE ILE LYS GLU THR GLN ARG LEU LEU ALA GLU          
SEQRES   3 B  160  PRO VAL PRO GLY ILE LYS ALA GLU PRO ASP GLU SER ASN          
SEQRES   4 B  160  ALA ARG TYR PHE HIS VAL VAL ILE ALA GLY PRO GLN ASP          
SEQRES   5 B  160  SER PRO PHE GLU GLY GLY THR PHE LYS LEU GLU LEU PHE          
SEQRES   6 B  160  LEU PRO GLU GLU TYR PRO MET ALA ALA PRO LYS VAL ARG          
SEQRES   7 B  160  PHE MET THR LYS ILE TYR HIS PRO ASN VAL ASP LYS LEU          
SEQRES   8 B  160  GLY ARG ILE CYS LEU ASP ILE LEU LYS ASP LYS TRP SER          
SEQRES   9 B  160  PRO ALA LEU GLN ILE ARG THR VAL LEU LEU SER ILE GLN          
SEQRES  10 B  160  ALA LEU LEU SER ALA PRO ASN PRO GLY ASP PRO LEU ALA          
SEQRES  11 B  160  ASN ASP VAL ALA GLU GLN TRP LYS THR ASN GLU ALA GLN          
SEQRES  12 B  160  ALA ILE GLU THR ALA ARG ALA TRP THR ARG LEU TYR ALA          
SEQRES  13 B  160  MET ASN ASN ILE                                              
FORMUL   3  HOH   *165(H2 O)                                                    
HELIX    1   1 PRO A   10  GLY A   25  1                                  16    
HELIX    2   2 ASP A   99  SER A  102  5                                   4    
HELIX    3   3 ILE A  103  LYS A  108  1                                   6    
HELIX    4   4 SER A  114  MET A  127  1                                  14    
HELIX    5   5 SER A  128  LYS A  133  1                                   6    
HELIX    6   6 PRO B    5  GLU B   18  1                                  14    
HELIX    7   7 LEU B   88  LYS B   92  5                                   5    
HELIX    8   8 GLN B  100  ALA B  114  1                                  15    
HELIX    9   9 ASP B  124  ASN B  132  1                                   9    
HELIX   10  10 ASN B  132  ALA B  148  1                                  17    
SHEET    1   A 4 VAL A  31  LEU A  35  0                                        
SHEET    2   A 4 ARG A  45  ILE A  51 -1  O  THR A  47   N  GLY A  34           
SHEET    3   A 4 ILE A  62  GLU A  68 -1  O  TYR A  63   N  ILE A  50           
SHEET    4   A 4 SER A  79  PHE A  82 -1  O  SER A  79   N  GLU A  68           
SHEET    1   B 4 ILE B  23  PRO B  27  0                                        
SHEET    2   B 4 TYR B  34  ALA B  40 -1  O  HIS B  36   N  GLU B  26           
SHEET    3   B 4 THR B  51  PHE B  57 -1  O  LEU B  56   N  PHE B  35           
SHEET    4   B 4 LYS B  68  PHE B  71 -1  O  LYS B  68   N  PHE B  57           
CISPEP   1 TYR A   73    PRO A   74          0         1.33                     
CISPEP   2 TYR B   62    PRO B   63          0         8.16                     
CRYST1   44.272   73.616   92.093  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.022588  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013584  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010859        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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