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Database: PDB
Entry: 6NYO
LinkDB: 6NYO
Original site: 6NYO 
HEADER    LIGASE/TRANSFERASE                      11-FEB-19   6NYO              
TITLE     CRYSTAL STRUCTURE OF A HUMAN CDC34-UBIQUITIN THIOESTER MIMETIC        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UBIQUITIN-CONJUGATING ENZYME E2 R2;                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 1-202;                                            
COMPND   5 SYNONYM: E2 UBIQUITIN-CONJUGATING ENZYME R2,UBIQUITIN CARRIER PROTEIN
COMPND   6 R2,UBIQUITIN-CONJUGATING ENZYME E2-CDC34B,UBIQUITIN-PROTEIN LIGASE   
COMPND   7 R2;                                                                  
COMPND   8 EC: 2.3.2.23;                                                        
COMPND   9 ENGINEERED: YES;                                                     
COMPND  10 MUTATION: YES;                                                       
COMPND  11 MOL_ID: 2;                                                           
COMPND  12 MOLECULE: UBIQUITIN;                                                 
COMPND  13 CHAIN: E;                                                            
COMPND  14 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: UBE2R2, CDC34B, UBC3B;                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) CODON PLUS;                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET29NTEV;                                
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: SCHIZOSACCHAROMYCES POMBE;                      
SOURCE  13 ORGANISM_COMMON: FISSION YEAST;                                      
SOURCE  14 ORGANISM_TAXID: 4896;                                                
SOURCE  15 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE  16 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  17 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) CODON PLUS;                      
SOURCE  18 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  19 EXPRESSION_SYSTEM_PLASMID: PET28B                                    
KEYWDS    CONFORMATIONAL CHANGE, THIOESTER, ADENYLATION, THIOESTER TRANSFER,    
KEYWDS   2 TRANSTHIOESTERIFICATION, ATP-BINDING, UBIQUITIN E2-BINDING,          
KEYWDS   3 UBIQUITINATION, LIGASE, LIGASE-TRANSFERASE COMPLEX                   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.K.OLSEN,K.M.WILLIAMS,J.H.ATKISON                                    
REVDAT   2   01-JAN-20 6NYO    1       REMARK                                   
REVDAT   1   07-AUG-19 6NYO    0                                                
JRNL        AUTH   K.M.WILLIAMS,S.QIE,J.H.ATKISON,S.SALAZAR-ARANGO,             
JRNL        AUTH 2 J.ALAN DIEHL,S.K.OLSEN                                       
JRNL        TITL   STRUCTURAL INSIGHTS INTO E1 RECOGNITION AND THE              
JRNL        TITL 2 UBIQUITIN-CONJUGATING ACTIVITY OF THE E2 ENZYME CDC34.       
JRNL        REF    NAT COMMUN                    V.  10  3296 2019              
JRNL        REFN                   ESSN 2041-1723                               
JRNL        PMID   31341161                                                     
JRNL        DOI    10.1038/S41467-019-11061-8                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.10.1_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 : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.78                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 48361                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.176                           
REMARK   3   R VALUE            (WORKING SET) : 0.175                           
REMARK   3   FREE R VALUE                     : 0.202                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.140                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2000                            
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 41.8006 -  3.6191    0.99     3522   153  0.1611 0.1869        
REMARK   3     2  3.6191 -  2.8728    1.00     3386   145  0.1702 0.1854        
REMARK   3     3  2.8728 -  2.5097    1.00     3348   145  0.1759 0.2164        
REMARK   3     4  2.5097 -  2.2803    1.00     3334   144  0.1694 0.2052        
REMARK   3     5  2.2803 -  2.1168    1.00     3312   142  0.1618 0.1956        
REMARK   3     6  2.1168 -  1.9920    1.00     3284   142  0.1693 0.1972        
REMARK   3     7  1.9920 -  1.8923    1.00     3331   143  0.1708 0.2084        
REMARK   3     8  1.8923 -  1.8099    1.00     3270   141  0.1747 0.1735        
REMARK   3     9  1.8099 -  1.7402    1.00     3267   141  0.1867 0.2172        
REMARK   3    10  1.7402 -  1.6802    1.00     3303   143  0.1902 0.2286        
REMARK   3    11  1.6802 -  1.6276    1.00     3286   142  0.2156 0.2588        
REMARK   3    12  1.6276 -  1.5811    1.00     3248   139  0.2188 0.2307        
REMARK   3    13  1.5811 -  1.5395    1.00     3266   142  0.2408 0.2859        
REMARK   3    14  1.5395 -  1.5019    0.98     3204   138  0.2579 0.2619        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.150            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.120           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.006           2251                                  
REMARK   3   ANGLE     :  0.786           3055                                  
REMARK   3   CHIRALITY :  0.052            336                                  
REMARK   3   PLANARITY :  0.006            395                                  
REMARK   3   DIHEDRAL  : 11.125           1362                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 15                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 5 THROUGH 22 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  73.1801 233.4834 258.6227              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1334 T22:   0.2101                                     
REMARK   3      T33:   0.1678 T12:   0.0331                                     
REMARK   3      T13:  -0.0264 T23:  -0.0071                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3103 L22:   2.0699                                     
REMARK   3      L33:   1.4817 L12:  -0.3466                                     
REMARK   3      L13:  -0.5011 L23:   0.5746                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1050 S12:   0.2424 S13:   0.0738                       
REMARK   3      S21:  -0.3626 S22:  -0.3812 S23:   0.4935                       
REMARK   3      S31:  -0.3385 S32:  -0.9676 S33:  -0.2239                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 23 THROUGH 97 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  86.5073 222.5284 260.7504              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0913 T22:   0.0781                                     
REMARK   3      T33:   0.1050 T12:  -0.0140                                     
REMARK   3      T13:  -0.0051 T23:  -0.0025                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5165 L22:   0.9051                                     
REMARK   3      L33:   0.7677 L12:  -0.8595                                     
REMARK   3      L13:  -0.2588 L23:   0.0056                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0535 S12:   0.0566 S13:  -0.1340                       
REMARK   3      S21:  -0.0353 S22:  -0.0717 S23:   0.0980                       
REMARK   3      S31:   0.0426 S32:  -0.0778 S33:  -0.0034                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 98 THROUGH 109 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  99.7932 242.6792 266.0045              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4567 T22:   0.5841                                     
REMARK   3      T33:   0.8381 T12:  -0.0590                                     
REMARK   3      T13:   0.0246 T23:   0.0438                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0425 L22:   0.0367                                     
REMARK   3      L33:   0.0237 L12:   0.0777                                     
REMARK   3      L13:  -0.0050 L23:   0.0147                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0393 S12:   0.2478 S13:   0.4806                       
REMARK   3      S21:   0.0069 S22:  -0.1411 S23:  -0.2240                       
REMARK   3      S31:  -0.0215 S32:   0.4598 S33:  -0.0001                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 110 THROUGH 141 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  95.3761 230.1236 258.4430              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1219 T22:   0.1123                                     
REMARK   3      T33:   0.1594 T12:  -0.0299                                     
REMARK   3      T13:   0.0117 T23:   0.0230                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7104 L22:   0.3495                                     
REMARK   3      L33:   0.5215 L12:  -0.5830                                     
REMARK   3      L13:  -0.1425 L23:  -0.4175                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2000 S12:   0.2224 S13:   0.3957                       
REMARK   3      S21:   0.0628 S22:  -0.1840 S23:  -0.2559                       
REMARK   3      S31:  -0.1578 S32:   0.1799 S33:   0.1394                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 142 THROUGH 159 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): 110.0262 212.6431 258.1010              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1749 T22:   0.3327                                     
REMARK   3      T33:   0.2259 T12:   0.0742                                     
REMARK   3      T13:   0.0569 T23:   0.0186                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.6564 L22:   0.8352                                     
REMARK   3      L33:   1.3873 L12:   0.0669                                     
REMARK   3      L13:  -0.2768 L23:  -0.7166                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1733 S12:   0.2169 S13:  -0.4830                       
REMARK   3      S21:  -0.3431 S22:  -0.2549 S23:  -0.3563                       
REMARK   3      S31:   0.4703 S32:   0.8087 S33:  -0.1092                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 160 THROUGH 178 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  92.7275 206.2130 258.0892              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2589 T22:   0.1328                                     
REMARK   3      T33:   0.2397 T12:  -0.0056                                     
REMARK   3      T13:  -0.0393 T23:  -0.0072                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5298 L22:   0.2591                                     
REMARK   3      L33:   1.0319 L12:  -0.0417                                     
REMARK   3      L13:   0.0721 L23:  -0.0873                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0816 S12:   0.1184 S13:  -0.4373                       
REMARK   3      S21:  -0.0185 S22:  -0.0276 S23:   0.0628                       
REMARK   3      S31:   0.5426 S32:  -0.0020 S33:   0.0327                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 179 THROUGH 192 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  84.2182 212.8818 245.3019              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3171 T22:   0.3488                                     
REMARK   3      T33:   0.2924 T12:  -0.0574                                     
REMARK   3      T13:  -0.0476 T23:  -0.0668                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7001 L22:   0.6978                                     
REMARK   3      L33:   0.2694 L12:  -0.4001                                     
REMARK   3      L13:  -0.0508 L23:  -0.2901                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1178 S12:   0.3031 S13:   0.2147                       
REMARK   3      S21:  -0.5161 S22:   0.0457 S23:   0.5885                       
REMARK   3      S31:   0.5137 S32:  -0.1419 S33:  -0.0191                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'E' AND (RESID -1 THROUGH 11 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  91.4045 233.4707 237.3396              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1657 T22:   0.1978                                     
REMARK   3      T33:   0.1338 T12:   0.0213                                     
REMARK   3      T13:   0.0031 T23:  -0.0002                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4603 L22:   0.8949                                     
REMARK   3      L33:   0.3919 L12:   0.1356                                     
REMARK   3      L13:   0.4124 L23:   0.0364                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1073 S12:  -0.0222 S13:   0.2884                       
REMARK   3      S21:  -0.3169 S22:   0.0677 S23:  -0.2635                       
REMARK   3      S31:  -0.3360 S32:   0.0027 S33:   0.0185                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'E' AND (RESID 12 THROUGH 22 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  97.1564 231.8173 232.5296              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2179 T22:   0.2313                                     
REMARK   3      T33:   0.1789 T12:   0.0267                                     
REMARK   3      T13:   0.0486 T23:   0.0251                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5986 L22:   0.3427                                     
REMARK   3      L33:   0.1896 L12:  -0.1263                                     
REMARK   3      L13:  -0.1863 L23:  -0.0317                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1732 S12:   0.3649 S13:   0.4088                       
REMARK   3      S21:  -0.2476 S22:  -0.0546 S23:  -0.2559                       
REMARK   3      S31:   0.0530 S32:  -0.0057 S33:   0.0034                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'E' AND (RESID 23 THROUGH 34 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): 102.3204 236.1102 238.2810              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1558 T22:   0.1849                                     
REMARK   3      T33:   0.1333 T12:  -0.0278                                     
REMARK   3      T13:  -0.0041 T23:   0.0494                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8978 L22:   0.8669                                     
REMARK   3      L33:   0.8900 L12:  -0.6642                                     
REMARK   3      L13:   0.1731 L23:   0.3731                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2126 S12:   0.1829 S13:   0.4141                       
REMARK   3      S21:  -0.1930 S22:   0.2583 S23:  -0.1861                       
REMARK   3      S31:  -0.2621 S32:   0.3689 S33:   0.0675                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN 'E' AND (RESID 35 THROUGH 44 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): 102.0877 234.1006 246.5293              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1070 T22:   0.1592                                     
REMARK   3      T33:   0.0641 T12:  -0.0313                                     
REMARK   3      T13:  -0.0090 T23:   0.0598                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3333 L22:   2.1818                                     
REMARK   3      L33:   0.7616 L12:  -1.3708                                     
REMARK   3      L13:  -0.8641 L23:   0.5621                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2071 S12:  -0.3343 S13:   0.3256                       
REMARK   3      S21:  -0.0451 S22:  -0.1062 S23:  -0.6691                       
REMARK   3      S31:  -0.2215 S32:   0.1573 S33:   0.1474                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: CHAIN 'E' AND (RESID 45 THROUGH 56 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): 100.4193 223.0571 241.9065              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1726 T22:   0.2322                                     
REMARK   3      T33:   0.1810 T12:   0.0365                                     
REMARK   3      T13:   0.0003 T23:   0.0298                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1360 L22:   0.5756                                     
REMARK   3      L33:   0.5608 L12:   0.2735                                     
REMARK   3      L13:  -0.2191 L23:  -0.5449                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1236 S12:   0.0376 S13:  -0.3045                       
REMARK   3      S21:  -0.2186 S22:  -0.1329 S23:  -0.3102                       
REMARK   3      S31:   0.3058 S32:   0.3013 S33:  -0.0345                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: CHAIN 'E' AND (RESID 57 THROUGH 65 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  94.6549 222.4734 234.0104              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2687 T22:   0.2098                                     
REMARK   3      T33:   0.1858 T12:   0.0118                                     
REMARK   3      T13:  -0.0163 T23:  -0.0085                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0760 L22:   0.1177                                     
REMARK   3      L33:   0.0427 L12:   0.0610                                     
REMARK   3      L13:  -0.0367 L23:   0.0199                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1963 S12:   0.3298 S13:  -0.2987                       
REMARK   3      S21:  -0.3225 S22:  -0.1117 S23:   0.0960                       
REMARK   3      S31:   0.3340 S32:  -0.1324 S33:   0.0000                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: CHAIN 'E' AND (RESID 66 THROUGH 71 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  93.6224 231.1104 245.2463              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1209 T22:   0.2039                                     
REMARK   3      T33:   0.1265 T12:   0.0043                                     
REMARK   3      T13:  -0.0162 T23:   0.0031                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2070 L22:   0.0991                                     
REMARK   3      L33:   0.1781 L12:  -0.1421                                     
REMARK   3      L13:   0.1897 L23:  -0.1357                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2282 S12:  -0.2436 S13:  -0.3251                       
REMARK   3      S21:  -0.0404 S22:  -0.0505 S23:  -0.0734                       
REMARK   3      S31:   0.1165 S32:  -0.1340 S33:   0.0110                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: CHAIN 'E' AND (RESID 72 THROUGH 76 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): 102.6118 232.7403 257.8111              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1985 T22:   0.3460                                     
REMARK   3      T33:   0.2377 T12:  -0.0881                                     
REMARK   3      T13:  -0.0075 T23:   0.0428                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1662 L22:   2.1173                                     
REMARK   3      L33:   0.1176 L12:  -0.5801                                     
REMARK   3      L13:  -0.0443 L23:   0.0921                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0902 S12:   0.1544 S13:   0.0924                       
REMARK   3      S21:   0.5763 S22:  -0.0698 S23:  -0.4046                       
REMARK   3      S31:  -0.5114 S32:   0.8933 S33:   0.0301                       
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 6NYO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-FEB-19.                  
REMARK 100 THE DEPOSITION ID IS D_1000239667.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 24-FEB-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 108                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 24-ID-E                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.979                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 48439                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 5.670                              
REMARK 200  R MERGE                    (I) : 0.06900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 17.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.55                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.97600                            
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: 4MDK                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.17                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.33                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.03 M POTASSIUM DIHYDROGEN PHOSPHATE,   
REMARK 280  23% PEG 8,000, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K      
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       22.29250            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       59.89250            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       27.86850            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       59.89250            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.29250            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       27.86850            
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: 2700 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 14010 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -1.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, E                                  
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    -1                                                      
REMARK 465     ALA A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     GLN A     3                                                      
REMARK 465     GLN A     4                                                      
REMARK 465     LYS A   193                                                      
REMARK 465     THR A   194                                                      
REMARK 465     LYS A   195                                                      
REMARK 465     VAL A   196                                                      
REMARK 465     PRO A   197                                                      
REMARK 465     SER A   198                                                      
REMARK 465     ASN A   199                                                      
REMARK 465     ASP A   200                                                      
REMARK 465     ASN A   201                                                      
REMARK 465     SER A   202                                                      
REMARK 465     MET E   -19                                                      
REMARK 465     GLY E   -18                                                      
REMARK 465     SER E   -17                                                      
REMARK 465     SER E   -16                                                      
REMARK 465     HIS E   -15                                                      
REMARK 465     HIS E   -14                                                      
REMARK 465     HIS E   -13                                                      
REMARK 465     HIS E   -12                                                      
REMARK 465     HIS E   -11                                                      
REMARK 465     HIS E   -10                                                      
REMARK 465     SER E    -9                                                      
REMARK 465     SER E    -8                                                      
REMARK 465     GLY E    -7                                                      
REMARK 465     LEU E    -6                                                      
REMARK 465     VAL E    -5                                                      
REMARK 465     PRO E    -4                                                      
REMARK 465     ARG E    -3                                                      
REMARK 465     GLY E    -2                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   OE1  GLU A    35     O    HOH A   401              2.03            
REMARK 500   O    HOH A   625     O    HOH A   629              2.17            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 636        DISTANCE =  6.04 ANGSTROMS                       
REMARK 525    HOH A 637        DISTANCE =  6.39 ANGSTROMS                       
REMARK 525    HOH A 638        DISTANCE =  6.68 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue U94 A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue PO4 A 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO E 101                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO E 102                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 6NYA   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 6NYD   RELATED DB: PDB                                   
DBREF  6NYO A    1   202  UNP    Q712K3   UB2R2_HUMAN      1    202             
DBREF  6NYO E  -19    76  PDB    6NYO     6NYO           -19     76             
SEQADV 6NYO GLY A   -1  UNP  Q712K3              EXPRESSION TAG                 
SEQADV 6NYO ALA A    0  UNP  Q712K3              EXPRESSION TAG                 
SEQADV 6NYO LYS A   93  UNP  Q712K3    CYS    93 ENGINEERED MUTATION            
SEQRES   1 A  204  GLY ALA MET ALA GLN GLN GLN MET THR SER SER GLN LYS          
SEQRES   2 A  204  ALA LEU MET LEU GLU LEU LYS SER LEU GLN GLU GLU PRO          
SEQRES   3 A  204  VAL GLU GLY PHE ARG ILE THR LEU VAL ASP GLU SER ASP          
SEQRES   4 A  204  LEU TYR ASN TRP GLU VAL ALA ILE PHE GLY PRO PRO ASN          
SEQRES   5 A  204  THR LEU TYR GLU GLY GLY TYR PHE LYS ALA HIS ILE LYS          
SEQRES   6 A  204  PHE PRO ILE ASP TYR PRO TYR SER PRO PRO THR PHE ARG          
SEQRES   7 A  204  PHE LEU THR LYS MET TRP HIS PRO ASN ILE TYR GLU ASN          
SEQRES   8 A  204  GLY ASP VAL LYS ILE SER ILE LEU HIS PRO PRO VAL ASP          
SEQRES   9 A  204  ASP PRO GLN SER GLY GLU LEU PRO SER GLU ARG TRP ASN          
SEQRES  10 A  204  PRO THR GLN ASN VAL ARG THR ILE LEU LEU SER VAL ILE          
SEQRES  11 A  204  SER LEU LEU ASN GLU PRO ASN THR PHE SER PRO ALA ASN          
SEQRES  12 A  204  VAL ASP ALA SER VAL MET PHE ARG LYS TRP ARG ASP SER          
SEQRES  13 A  204  LYS GLY LYS ASP LYS GLU TYR ALA GLU ILE ILE ARG LYS          
SEQRES  14 A  204  GLN VAL SER ALA THR LYS ALA GLU ALA GLU LYS ASP GLY          
SEQRES  15 A  204  VAL LYS VAL PRO THR THR LEU ALA GLU TYR CYS ILE LYS          
SEQRES  16 A  204  THR LYS VAL PRO SER ASN ASP ASN SER                          
SEQRES   1 E   96  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 E   96  LEU VAL PRO ARG GLY SER HIS MET GLN ILE PHE VAL LYS          
SEQRES   3 E   96  THR LEU THR GLY LYS THR ILE THR LEU GLU VAL GLU SER          
SEQRES   4 E   96  SER ASP THR ILE ASP ASN VAL LYS SER LYS ILE GLN ASP          
SEQRES   5 E   96  LYS GLU GLY ILE PRO PRO ASP GLN GLN ARG LEU ILE PHE          
SEQRES   6 E   96  ALA GLY LYS GLN LEU GLU ASP GLY ARG THR LEU SER ASP          
SEQRES   7 E   96  TYR ASN ILE GLN LYS GLU SER THR LEU HIS LEU VAL LEU          
SEQRES   8 E   96  ARG LEU ARG GLY GLY                                          
HET    U94  A 301      29                                                       
HET    EDO  A 302       4                                                       
HET    PO4  A 303       5                                                       
HET    EDO  E 101       4                                                       
HET    EDO  E 102       4                                                       
HETNAM     U94 4,5-DIDEOXY-5-(3',5'-DICHLOROBIPHENYL-4-YL)-4-                   
HETNAM   2 U94  [(METHOXYACETYL)AMINO]-L-ARABINONIC ACID                        
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETNAM     PO4 PHOSPHATE ION                                                    
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   3  U94    C20 H21 CL2 N O6                                             
FORMUL   4  EDO    3(C2 H6 O2)                                                  
FORMUL   5  PO4    O4 P 3-                                                      
FORMUL   8  HOH   *319(H2 O)                                                    
HELIX    1 AA1 THR A    7  GLU A   23  1                                  17    
HELIX    2 AA2 ILE A   94  HIS A   98  5                                   5    
HELIX    3 AA3 LEU A  109  ARG A  113  5                                   5    
HELIX    4 AA4 ASN A  119  GLU A  133  1                                  15    
HELIX    5 AA5 ASN A  141  SER A  154  1                                  14    
HELIX    6 AA6 LYS A  159  THR A  172  1                                  14    
HELIX    7 AA7 THR A  172  ASP A  179  1                                   8    
HELIX    8 AA8 THR A  186  CYS A  191  1                                   6    
HELIX    9 AA9 THR E   22  GLY E   35  1                                  14    
HELIX   10 AB1 PRO E   37  ASP E   39  5                                   3    
HELIX   11 AB2 LEU E   56  ASN E   60  5                                   5    
SHEET    1 AA1 4 PHE A  28  LEU A  32  0                                        
SHEET    2 AA1 4 ASN A  40  PHE A  46 -1  O  GLU A  42   N  THR A  31           
SHEET    3 AA1 4 TYR A  57  LYS A  63 -1  O  PHE A  58   N  ILE A  45           
SHEET    4 AA1 4 THR A  74  PHE A  77 -1  O  ARG A  76   N  HIS A  61           
SHEET    1 AA2 5 THR E  12  GLU E  18  0                                        
SHEET    2 AA2 5 HIS E   0  LYS E   6 -1  N  VAL E   5   O  ILE E  13           
SHEET    3 AA2 5 THR E  66  LEU E  71  1  O  LEU E  67   N  PHE E   4           
SHEET    4 AA2 5 GLN E  41  PHE E  45 -1  N  ARG E  42   O  VAL E  70           
SHEET    5 AA2 5 LYS E  48  GLN E  49 -1  O  LYS E  48   N  PHE E  45           
LINK         NZ  LYS A  93                 C   GLY E  76     1555   1555  1.33  
CISPEP   1 TYR A   68    PRO A   69          0         8.62                     
SITE     1 AC1 16 PRO A  48  ASN A  50  THR A  51  LEU A  52                    
SITE     2 AC1 16 TYR A  53  PHE A  58  ILE A 128  LEU A 131                    
SITE     3 AC1 16 ASN A 132  TRP A 151  HOH A 559  GLY E  47                    
SITE     4 AC1 16 LYS E  48  GLU E  51  HOH E 234  HOH E 235                    
SITE     1 AC2  4 LYS A  63  PHE A  64  PRO A  65  HOH A 471                    
SITE     1 AC3  6 TYR A  39  PHE A  64  ILE A  66  HOH A 404                    
SITE     2 AC3  6 HOH A 410  HOH A 418                                          
SITE     1 AC4  3 THR E   7  LEU E   8  LEU E  69                               
SITE     1 AC5  4 GLU A 133  ASN A 135  ARG E  72  LEU E  73                    
CRYST1   44.585   55.737  119.785  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      0.022429  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017941  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008348        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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