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Database: PDB
Entry: 4NR3
LinkDB: 4NR3
Original site: 4NR3 
HEADER    LIGASE                                  26-NOV-13   4NR3              
TITLE     CRYSTAL STRUCTURE OF A HUMAN MMS2/UBC13 L121G 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   3   22-NOV-17 4NR3    1       REMARK                                   
REVDAT   2   31-DEC-14 4NR3    1       JRNL                                     
REVDAT   1   10-DEC-14 4NR3    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.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.8.1_1168                                    
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) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 22.13                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 27783                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.190                           
REMARK   3   R VALUE            (WORKING SET) : 0.188                           
REMARK   3   FREE R VALUE                     : 0.235                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.260                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1461                            
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 22.1322 -  3.8761    1.00     2918   143  0.1487 0.1602        
REMARK   3     2  3.8761 -  3.0792    0.99     2749   143  0.1770 0.2251        
REMARK   3     3  3.0792 -  2.6908    0.98     2679   157  0.2078 0.2839        
REMARK   3     4  2.6908 -  2.4451    0.98     2663   157  0.1955 0.2472        
REMARK   3     5  2.4451 -  2.2700    0.96     2622   146  0.1953 0.2646        
REMARK   3     6  2.2700 -  2.1363    0.96     2559   166  0.2036 0.2519        
REMARK   3     7  2.1363 -  2.0294    0.96     2596   127  0.2213 0.2689        
REMARK   3     8  2.0294 -  1.9411    0.95     2551   145  0.2203 0.3007        
REMARK   3     9  1.9411 -  1.8664    0.94     2529   126  0.2463 0.3102        
REMARK   3    10  1.8664 -  1.8020    0.92     2456   151  0.2439 0.2837        
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) : 22.870           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 22.34                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 31.43                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.008           2431                                  
REMARK   3   ANGLE     :  1.127           3314                                  
REMARK   3   CHIRALITY :  0.078            354                                  
REMARK   3   PLANARITY :  0.005            442                                  
REMARK   3   DIHEDRAL  : 13.292            946                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 13                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 6 THROUGH 35 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  21.8079  14.2434  18.9643              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1772 T22:   0.1619                                     
REMARK   3      T33:   0.1639 T12:   0.0049                                     
REMARK   3      T13:  -0.0338 T23:   0.0194                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6824 L22:   1.5824                                     
REMARK   3      L33:   7.1941 L12:  -0.3993                                     
REMARK   3      L13:   0.2624 L23:   1.2002                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1442 S12:  -0.1370 S13:  -0.1817                       
REMARK   3      S21:   0.4471 S22:  -0.0501 S23:  -0.0674                       
REMARK   3      S31:   0.5202 S32:   0.2891 S33:   0.1816                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 36 THROUGH 78 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  15.6799  20.1809  11.1480              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0965 T22:   0.1001                                     
REMARK   3      T33:   0.1264 T12:   0.0013                                     
REMARK   3      T13:  -0.0044 T23:  -0.0164                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4383 L22:   1.8476                                     
REMARK   3      L33:   3.9139 L12:  -0.2022                                     
REMARK   3      L13:   0.7254 L23:   0.1143                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1595 S12:   0.0296 S13:   0.1156                       
REMARK   3      S21:   0.2091 S22:   0.0620 S23:  -0.1050                       
REMARK   3      S31:  -0.1086 S32:   0.3005 S33:   0.0550                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 79 THROUGH 87 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):   8.9975  23.4429   5.0652              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0716 T22:   0.0595                                     
REMARK   3      T33:   0.1056 T12:   0.0099                                     
REMARK   3      T13:   0.0018 T23:  -0.0001                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.9166 L22:   3.0702                                     
REMARK   3      L33:   7.8429 L12:   0.1732                                     
REMARK   3      L13:  -0.9604 L23:  -3.5516                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0738 S12:  -0.0303 S13:   0.4366                       
REMARK   3      S21:   0.1843 S22:  -0.0833 S23:   0.0390                       
REMARK   3      S31:  -0.3650 S32:   0.2559 S33:   0.1093                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 88 THROUGH 107 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):   2.0579  19.7973   9.5467              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0932 T22:   0.1963                                     
REMARK   3      T33:   0.1831 T12:   0.0461                                     
REMARK   3      T13:   0.0034 T23:  -0.0019                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3737 L22:   5.0528                                     
REMARK   3      L33:   7.0268 L12:   2.0026                                     
REMARK   3      L13:  -0.4663 L23:  -2.6072                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1807 S12:  -0.1991 S13:   0.3308                       
REMARK   3      S21:   0.2156 S22:   0.1755 S23:   0.6105                       
REMARK   3      S31:  -0.2546 S32:  -0.3800 S33:   0.0111                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 108 THROUGH 127 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   9.9808  10.8095  13.2977              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1115 T22:   0.1100                                     
REMARK   3      T33:   0.1592 T12:   0.0046                                     
REMARK   3      T13:   0.0221 T23:   0.0139                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1912 L22:   2.8130                                     
REMARK   3      L33:   3.0147 L12:   1.0208                                     
REMARK   3      L13:   3.0316 L23:   0.5084                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1444 S12:  -0.0341 S13:  -0.2214                       
REMARK   3      S21:   0.3007 S22:   0.0680 S23:   0.0631                       
REMARK   3      S31:   0.2314 S32:  -0.0406 S33:  -0.1997                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 128 THROUGH 145 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   5.8159  19.5816  -1.9912              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0671 T22:   0.1960                                     
REMARK   3      T33:   0.1143 T12:   0.0377                                     
REMARK   3      T13:  -0.0263 T23:  -0.0383                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.4353 L22:   7.2398                                     
REMARK   3      L33:   7.7861 L12:   1.3988                                     
REMARK   3      L13:  -0.1196 L23:  -0.3977                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2655 S12:   0.2483 S13:   0.2094                       
REMARK   3      S21:  -0.3086 S22:   0.2831 S23:   0.1519                       
REMARK   3      S31:  -0.2606 S32:   0.2068 S33:   0.0324                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 2 THROUGH 15 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  25.1668  11.3606  47.8444              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5140 T22:   0.4787                                     
REMARK   3      T33:   0.4729 T12:   0.0660                                     
REMARK   3      T13:   0.0246 T23:   0.1801                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9503 L22:   9.4262                                     
REMARK   3      L33:   3.4613 L12:   5.1949                                     
REMARK   3      L13:  -3.2103 L23:  -2.8213                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1387 S12:  -0.2354 S13:   0.6607                       
REMARK   3      S21:   0.3833 S22:  -0.4947 S23:  -0.3127                       
REMARK   3      S31:  -0.1992 S32:   1.0768 S33:   0.3851                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 16 THROUGH 33 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  24.5027  22.0761  44.2117              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6361 T22:   0.3676                                     
REMARK   3      T33:   0.3286 T12:  -0.1315                                     
REMARK   3      T13:  -0.0015 T23:   0.0790                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4345 L22:   3.7561                                     
REMARK   3      L33:   1.2335 L12:   3.0240                                     
REMARK   3      L13:   1.7328 L23:   2.1522                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2969 S12:  -0.3943 S13:   0.1653                       
REMARK   3      S21:   1.1243 S22:  -0.3485 S23:   0.3309                       
REMARK   3      S31:  -0.0656 S32:   0.0026 S33:   0.0389                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 34 THROUGH 57 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  31.8607  28.6685  37.1523              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3071 T22:   0.1804                                     
REMARK   3      T33:   0.1493 T12:   0.0296                                     
REMARK   3      T13:  -0.0701 T23:   0.0285                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.6340 L22:   8.9560                                     
REMARK   3      L33:   1.5829 L12:   5.8640                                     
REMARK   3      L13:  -1.4060 L23:   0.1044                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3593 S12:  -0.2226 S13:  -0.0481                       
REMARK   3      S21:   0.6399 S22:  -0.1080 S23:  -0.2301                       
REMARK   3      S31:   0.1235 S32:  -0.0194 S33:  -0.2475                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 58 THROUGH 76 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  29.3598  17.9973  32.5187              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4147 T22:   0.2108                                     
REMARK   3      T33:   0.2258 T12:   0.0541                                     
REMARK   3      T13:   0.0006 T23:   0.0266                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4985 L22:   5.2202                                     
REMARK   3      L33:   1.9397 L12:   0.6499                                     
REMARK   3      L13:  -0.9536 L23:  -1.8628                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3524 S12:  -0.1763 S13:  -0.5747                       
REMARK   3      S21:  -0.5250 S22:   0.3170 S23:   0.2412                       
REMARK   3      S31:   0.8333 S32:   0.0412 S33:  -0.0116                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 77 THROUGH 113 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  37.4160  18.9340  33.5120              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3195 T22:   0.3153                                     
REMARK   3      T33:   0.3526 T12:   0.1136                                     
REMARK   3      T13:  -0.0472 T23:   0.0791                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2890 L22:   5.4490                                     
REMARK   3      L33:   4.0270 L12:   0.4258                                     
REMARK   3      L13:  -0.0010 L23:  -2.1271                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0704 S12:  -0.5549 S13:  -0.8328                       
REMARK   3      S21:   0.3397 S22:  -0.0203 S23:  -0.4323                       
REMARK   3      S31:   0.4479 S32:   0.3133 S33:   0.0627                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 114 THROUGH 132 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  46.0325  27.4697  22.9244              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2765 T22:   0.4230                                     
REMARK   3      T33:   0.6477 T12:   0.0566                                     
REMARK   3      T13:   0.0263 T23:  -0.1039                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.8715 L22:   7.8753                                     
REMARK   3      L33:   7.4325 L12:   2.0017                                     
REMARK   3      L13:  -0.1529 L23:   1.3216                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2113 S12:   0.5803 S13:  -0.8397                       
REMARK   3      S21:  -0.6617 S22:  -0.0506 S23:  -0.7835                       
REMARK   3      S31:   0.5276 S32:   0.1154 S33:  -0.1809                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 133 THROUGH 150 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  38.2026  39.1395  28.3549              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2229 T22:   0.1434                                     
REMARK   3      T33:   0.2045 T12:   0.0029                                     
REMARK   3      T13:   0.0134 T23:  -0.0042                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1838 L22:   3.5894                                     
REMARK   3      L33:   8.9244 L12:  -3.2982                                     
REMARK   3      L13:  -2.8262 L23:   2.1217                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2147 S12:  -0.2662 S13:   0.2283                       
REMARK   3      S21:  -0.0132 S22:   0.2075 S23:  -0.3854                       
REMARK   3      S31:  -0.2707 S32:   0.2319 S33:  -0.4139                       
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 4NR3 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 DEPOSITION ID IS D_1000083550.                                   
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 : DENZO, HKL-2000                    
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK, HKL-2000                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 27834                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
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     (%) : 96.4                               
REMARK 200  DATA REDUNDANCY                : 4.000                              
REMARK 200  R MERGE                    (I) : 0.09400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.83                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 93.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.58800                            
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   (%): 47.12                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.33                     
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       22.13050            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       45.88050            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.38100            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       45.88050            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.13050            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.38100            
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: 15230 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    -2                                                      
REMARK 465     PRO A    -1                                                      
REMARK 465     LEU A     0                                                      
REMARK 465     GLY A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     PRO A     3                                                      
REMARK 465     GLU A     4                                                      
REMARK 465     PHE A     5                                                      
REMARK 465     GLY B    -6                                                      
REMARK 465     PRO B    -5                                                      
REMARK 465     LEU B    -4                                                      
REMARK 465     GLY B    -3                                                      
REMARK 465     SER B    -2                                                      
REMARK 465     PRO B    -1                                                      
REMARK 465     GLU B     0                                                      
REMARK 465     PHE B     1                                                      
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      -91.74   -140.35                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4NRI   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4NRG   RELATED DB: PDB                                   
DBREF  4NR3 A    6   145  UNP    Q15819   UB2V2_HUMAN      6    145             
DBREF  4NR3 B    2   150  UNP    P61088   UBE2N_HUMAN      2    150             
SEQADV 4NR3 GLY A   -2  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NR3 PRO A   -1  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NR3 LEU A    0  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NR3 GLY A    1  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NR3 SER A    2  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NR3 PRO A    3  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NR3 GLU A    4  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NR3 PHE A    5  UNP  Q15819              CLONING ARTIFACT               
SEQADV 4NR3 GLY B   -6  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NR3 PRO B   -5  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NR3 LEU B   -4  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NR3 GLY B   -3  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NR3 SER B   -2  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NR3 PRO B   -1  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NR3 GLU B    0  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NR3 PHE B    1  UNP  P61088              CLONING ARTIFACT               
SEQADV 4NR3 GLY B  121  UNP  P61088    LEU   121 ENGINEERED MUTATION            
SEQRES   1 A  148  GLY PRO LEU GLY SER PRO GLU PHE GLY VAL LYS VAL PRO          
SEQRES   2 A  148  ARG ASN PHE ARG LEU LEU GLU GLU LEU GLU GLU GLY GLN          
SEQRES   3 A  148  LYS GLY VAL GLY ASP GLY THR VAL SER TRP GLY LEU GLU          
SEQRES   4 A  148  ASP ASP GLU ASP MET THR LEU THR ARG TRP THR GLY MET          
SEQRES   5 A  148  ILE ILE GLY PRO PRO ARG THR ASN TYR GLU ASN ARG ILE          
SEQRES   6 A  148  TYR SER LEU LYS VAL GLU CYS GLY PRO LYS TYR PRO GLU          
SEQRES   7 A  148  ALA PRO PRO SER VAL ARG PHE VAL THR LYS ILE ASN MET          
SEQRES   8 A  148  ASN GLY ILE ASN ASN SER SER GLY MET VAL ASP ALA ARG          
SEQRES   9 A  148  SER ILE PRO VAL LEU ALA LYS TRP GLN ASN SER TYR SER          
SEQRES  10 A  148  ILE LYS VAL VAL LEU GLN GLU LEU ARG ARG LEU MET MET          
SEQRES  11 A  148  SER LYS GLU ASN MET LYS LEU PRO GLN PRO PRO GLU GLY          
SEQRES  12 A  148  GLN THR TYR ASN ASN                                          
SEQRES   1 B  157  GLY PRO LEU GLY SER PRO GLU PHE ALA GLY LEU PRO ARG          
SEQRES   2 B  157  ARG ILE ILE LYS GLU THR GLN ARG LEU LEU ALA GLU PRO          
SEQRES   3 B  157  VAL PRO GLY ILE LYS ALA GLU PRO ASP GLU SER ASN ALA          
SEQRES   4 B  157  ARG TYR PHE HIS VAL VAL ILE ALA GLY PRO GLN ASP SER          
SEQRES   5 B  157  PRO PHE GLU GLY GLY THR PHE LYS LEU GLU LEU PHE LEU          
SEQRES   6 B  157  PRO GLU GLU TYR PRO MET ALA ALA PRO LYS VAL ARG PHE          
SEQRES   7 B  157  MET THR LYS ILE TYR HIS PRO ASN VAL ASP LYS LEU GLY          
SEQRES   8 B  157  ARG ILE CYS LEU ASP ILE LEU LYS ASP LYS TRP SER PRO          
SEQRES   9 B  157  ALA LEU GLN ILE ARG THR VAL LEU LEU SER ILE GLN ALA          
SEQRES  10 B  157  LEU LEU SER ALA PRO ASN PRO ASP ASP PRO GLY ALA ASN          
SEQRES  11 B  157  ASP VAL ALA GLU GLN TRP LYS THR ASN GLU ALA GLN ALA          
SEQRES  12 B  157  ILE GLU THR ALA ARG ALA TRP THR ARG LEU TYR ALA MET          
SEQRES  13 B  157  ASN                                                          
FORMUL   3  HOH   *161(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  VAL A  67   N  TRP A  46           
SHEET    4   A 4 SER A  79  PHE A  82 -1  O  ARG A  81   N  LYS A  66           
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        -0.12                     
CISPEP   2 TYR B   62    PRO B   63          0         8.70                     
CRYST1   44.261   74.762   91.761  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      0.022593  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013376  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010898        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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