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Database: PDB
Entry: 4FF9
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HEADER    OXIDOREDUCTASE                          31-MAY-12   4FF9              
TITLE     CRYSTAL STRUCTURE OF CYSTEINYLATED WT SOD1.                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUPEROXIDE DISMUTASE [CU-ZN];                              
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: SUPEROXIDE DISMUTASE 1, HSOD1;                              
COMPND   5 EC: 1.15.1.1;                                                        
COMPND   6 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: SOD1;                                                          
SOURCE   6 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE;                         
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 4932;                                       
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: EGY118(DELTA SOD1);                        
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: YEP-351                                   
KEYWDS    SUPEROXIDE DISMUTASE, ZINC BINDING, CYSTEINYLATION, OXIDOREDUCTASE    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.R.AUCLAIR,H.R.BRODKIN,J.A.D'AQUINO,D.RINGE,G.A.PETSKO,J.N.AGAR      
REVDAT   2   25-DEC-13 4FF9    1       JRNL                                     
REVDAT   1   04-SEP-13 4FF9    0                                                
JRNL        AUTH   J.R.AUCLAIR,H.R.BRODKIN,J.A.D'AQUINO,G.A.PETSKO,D.RINGE,     
JRNL        AUTH 2 J.N.AGAR                                                     
JRNL        TITL   STRUCTURAL CONSEQUENCES OF CYSTEINYLATION OF                 
JRNL        TITL 2 CU/ZN-SUPEROXIDE DISMUTASE.                                  
JRNL        REF    BIOCHEMISTRY                  V.  52  6145 2013              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   23919400                                                     
JRNL        DOI    10.1021/BI400613H                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.7.1_743)                    
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 27.15                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.110                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 16978                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.282                           
REMARK   3   R VALUE            (WORKING SET) : 0.276                           
REMARK   3   FREE R VALUE                     : 0.335                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.940                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1688                            
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 27.1553 -  5.7079    0.98     1354   153  0.2667 0.3063        
REMARK   3     2  5.7079 -  4.5374    1.00     1353   142  0.2454 0.2906        
REMARK   3     3  4.5374 -  3.9658    0.99     1351   147  0.2495 0.3036        
REMARK   3     4  3.9658 -  3.6041    0.99     1323   139  0.2666 0.3572        
REMARK   3     5  3.6041 -  3.3463    0.98     1312   145  0.2893 0.3087        
REMARK   3     6  3.3463 -  3.1493    0.98     1334   142  0.2849 0.3882        
REMARK   3     7  3.1493 -  2.9918    0.97     1301   146  0.2779 0.3357        
REMARK   3     8  2.9918 -  2.8617    0.95     1268   142  0.3077 0.3695        
REMARK   3     9  2.8617 -  2.7517    0.93     1236   139  0.3242 0.4036        
REMARK   3    10  2.7517 -  2.6568    0.91     1197   140  0.3221 0.4454        
REMARK   3    11  2.6568 -  2.5738    0.90     1205   138  0.3216 0.3759        
REMARK   3    12  2.5738 -  2.5003    0.79     1056   115  0.3441 0.3771        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.20                                          
REMARK   3   SHRINKAGE RADIUS   : 0.95                                          
REMARK   3   K_SOL              : 0.30                                          
REMARK   3   B_SOL              : 29.88                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 1.040            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 37.700           
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) : -1.54340                                             
REMARK   3    B22 (A**2) : -1.54340                                             
REMARK   3    B33 (A**2) : 3.08680                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : -0.00000                                             
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.009           2233                                  
REMARK   3   ANGLE     :  1.254           3020                                  
REMARK   3   CHIRALITY :  0.085            337                                  
REMARK   3   PLANARITY :  0.004            412                                  
REMARK   3   DIHEDRAL  : 16.260            784                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 18                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: chain 'A' and resseq 201                               
REMARK   3    ORIGIN FOR THE GROUP (A): -28.9003  15.6388 -21.9263              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7779 T22:   1.6722                                     
REMARK   3      T33:   1.1081 T12:   0.2232                                     
REMARK   3      T13:  -0.1889 T23:   0.2778                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.3849 L22:   0.7737                                     
REMARK   3      L33:   3.8704 L12:  -2.0374                                     
REMARK   3      L13:  -4.5650 L23:   1.7284                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -2.8483 S12:  -5.9368 S13:  -1.0571                       
REMARK   3      S21:   2.2285 S22:   2.4194 S23:   0.8418                       
REMARK   3      S31:   1.1749 S32:   0.7378 S33:   0.4573                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 1:15)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -20.4217  16.7938  -3.9602              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4624 T22:   0.4403                                     
REMARK   3      T33:   0.3034 T12:   0.0971                                     
REMARK   3      T13:  -0.1324 T23:   0.1657                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1138 L22:   0.4126                                     
REMARK   3      L33:   0.0130 L12:  -0.2169                                     
REMARK   3      L13:  -0.0397 L23:   0.0747                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4507 S12:   0.2979 S13:   0.7346                       
REMARK   3      S21:   0.0216 S22:   0.3854 S23:   0.2451                       
REMARK   3      S31:  -0.1184 S32:   0.0082 S33:  -0.0178                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 16:28)                           
REMARK   3    ORIGIN FOR THE GROUP (A): -15.6438  19.6111 -17.7818              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4950 T22:   0.4458                                     
REMARK   3      T33:   0.2470 T12:  -0.2532                                     
REMARK   3      T13:   0.0934 T23:   0.2837                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3795 L22:   0.4425                                     
REMARK   3      L33:   0.2238 L12:  -0.0542                                     
REMARK   3      L13:  -0.2891 L23:   0.0014                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0726 S12:   0.3986 S13:   0.2172                       
REMARK   3      S21:  -0.4679 S22:   0.0835 S23:  -0.0211                       
REMARK   3      S31:  -0.2901 S32:  -0.1348 S33:  -0.0524                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 29:48)                           
REMARK   3    ORIGIN FOR THE GROUP (A): -11.9545  12.2317  -5.9837              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2712 T22:   0.1846                                     
REMARK   3      T33:  -0.0802 T12:   0.0065                                     
REMARK   3      T13:   0.0986 T23:   0.2375                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0577 L22:   0.3713                                     
REMARK   3      L33:   0.3129 L12:  -0.2075                                     
REMARK   3      L13:  -0.3410 L23:   0.3219                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0590 S12:   0.1880 S13:   0.2523                       
REMARK   3      S21:  -0.2104 S22:   0.1532 S23:   0.1207                       
REMARK   3      S31:  -0.0161 S32:   0.1355 S33:   0.5112                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 49:65)                           
REMARK   3    ORIGIN FOR THE GROUP (A): -26.7930   5.3209  -8.8757              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2278 T22:   0.2523                                     
REMARK   3      T33:   0.4407 T12:   0.0019                                     
REMARK   3      T13:  -0.0539 T23:   0.2064                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0026 L22:   1.4907                                     
REMARK   3      L33:   0.3037 L12:   0.0418                                     
REMARK   3      L13:  -0.0055 L23:   0.2320                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3057 S12:   0.2921 S13:   0.1966                       
REMARK   3      S21:   0.0677 S22:   0.1992 S23:   0.5925                       
REMARK   3      S31:  -0.3066 S32:  -0.2422 S33:  -0.2963                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 66:75)                           
REMARK   3    ORIGIN FOR THE GROUP (A): -14.4746   0.2822 -19.2058              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3317 T22:   0.3633                                     
REMARK   3      T33:  -0.1222 T12:   0.0399                                     
REMARK   3      T13:  -0.1354 T23:   0.1062                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7045 L22:   0.6170                                     
REMARK   3      L33:   0.2401 L12:  -0.3702                                     
REMARK   3      L13:  -0.0859 L23:   0.3555                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1155 S12:   0.6904 S13:   0.1552                       
REMARK   3      S21:  -0.8134 S22:   0.1623 S23:   0.3137                       
REMARK   3      S31:   0.1195 S32:  -0.3349 S33:  -0.2709                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 76:85)                           
REMARK   3    ORIGIN FOR THE GROUP (A): -12.8211   2.6676 -18.1469              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2731 T22:   0.4300                                     
REMARK   3      T33:  -0.1280 T12:  -0.0655                                     
REMARK   3      T13:   0.0546 T23:  -0.0005                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3058 L22:   0.4901                                     
REMARK   3      L33:   0.2320 L12:   0.4380                                     
REMARK   3      L13:   0.5493 L23:   0.1672                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0619 S12:   0.5720 S13:  -0.0842                       
REMARK   3      S21:  -0.5927 S22:   0.0870 S23:  -0.0597                       
REMARK   3      S31:   0.3174 S32:   0.1832 S33:   0.2775                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 86:94)                           
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.9192  13.0678   0.4037              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3447 T22:   0.3107                                     
REMARK   3      T33:  -0.0106 T12:   0.0736                                     
REMARK   3      T13:  -0.0306 T23:   0.0177                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5716 L22:   0.1538                                     
REMARK   3      L33:   0.0683 L12:  -0.2997                                     
REMARK   3      L13:   0.2012 L23:  -0.1026                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0715 S12:  -0.3953 S13:   0.0485                       
REMARK   3      S21:   0.4310 S22:  -0.0827 S23:  -0.0638                       
REMARK   3      S31:  -0.1182 S32:   0.2224 S33:  -0.1632                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 95:131)                          
REMARK   3    ORIGIN FOR THE GROUP (A): -14.9195   8.1300 -12.8518              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2290 T22:   0.2769                                     
REMARK   3      T33:  -0.3328 T12:   0.1554                                     
REMARK   3      T13:  -0.1186 T23:   0.4485                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0090 L22:   0.6380                                     
REMARK   3      L33:   0.1735 L12:   0.7938                                     
REMARK   3      L13:  -0.4104 L23:  -0.3305                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0903 S12:   0.5543 S13:   0.4174                       
REMARK   3      S21:  -0.2108 S22:   0.1730 S23:   0.3104                       
REMARK   3      S31:  -0.0386 S32:  -0.1119 S33:   0.3344                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: chain 'A' and (resseq 132:153)                         
REMARK   3    ORIGIN FOR THE GROUP (A): -18.8826   4.8319  -7.7563              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2444 T22:   0.2694                                     
REMARK   3      T33:   0.3553 T12:   0.0234                                     
REMARK   3      T13:  -0.0746 T23:   0.2465                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4928 L22:   0.1086                                     
REMARK   3      L33:   0.2812 L12:   0.2358                                     
REMARK   3      L13:   0.0707 L23:   0.0333                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0063 S12:   0.3909 S13:   0.2893                       
REMARK   3      S21:  -0.3226 S22:   0.0898 S23:   0.4869                       
REMARK   3      S31:   0.0245 S32:   0.1950 S33:   0.1762                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 1:21)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -37.2413  14.4416  -5.8260              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1974 T22:   0.3055                                     
REMARK   3      T33:   0.9248 T12:   0.1240                                     
REMARK   3      T13:  -0.1279 T23:   0.2185                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.6787 L22:   0.2140                                     
REMARK   3      L33:   0.4072 L12:  -0.0843                                     
REMARK   3      L13:  -0.2231 L23:  -0.1110                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1738 S12:   0.1596 S13:   0.5899                       
REMARK   3      S21:  -0.0422 S22:  -0.0330 S23:   0.0203                       
REMARK   3      S31:  -0.1747 S32:  -0.1109 S33:   0.2583                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 22:40)                           
REMARK   3    ORIGIN FOR THE GROUP (A): -44.4290  15.6755  -9.8663              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2080 T22:   0.3742                                     
REMARK   3      T33:   0.8368 T12:   0.1712                                     
REMARK   3      T13:  -0.0188 T23:  -0.0961                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7774 L22:   0.2122                                     
REMARK   3      L33:   0.6586 L12:  -0.2542                                     
REMARK   3      L13:  -0.0993 L23:   0.0214                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2324 S12:   0.5441 S13:  -0.1873                       
REMARK   3      S21:  -0.2484 S22:  -0.2563 S23:  -0.0326                       
REMARK   3      S31:  -0.0900 S32:  -0.2697 S33:   0.0190                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 41:56)                           
REMARK   3    ORIGIN FOR THE GROUP (A): -35.0005  25.6814  -7.1835              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1617 T22:   0.4238                                     
REMARK   3      T33:   0.8595 T12:   0.1662                                     
REMARK   3      T13:   0.1362 T23:   0.3269                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4272 L22:   0.8325                                     
REMARK   3      L33:   0.1565 L12:  -0.2698                                     
REMARK   3      L13:  -0.1750 L23:  -0.1390                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1006 S12:  -0.0933 S13:   0.1700                       
REMARK   3      S21:   0.1723 S22:   0.2011 S23:  -0.0015                       
REMARK   3      S31:  -0.0658 S32:  -0.0714 S33:  -0.4133                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 57:75)                           
REMARK   3    ORIGIN FOR THE GROUP (A): -37.8843  30.4691 -14.8877              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4228 T22:   0.3811                                     
REMARK   3      T33:   0.8870 T12:  -0.0335                                     
REMARK   3      T13:  -0.0718 T23:   0.3909                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0681 L22:   0.2363                                     
REMARK   3      L33:   0.0028 L12:   0.1277                                     
REMARK   3      L13:   0.0156 L23:   0.0282                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0382 S12:   0.0982 S13:   0.1402                       
REMARK   3      S21:  -0.0188 S22:   0.1873 S23:   0.5507                       
REMARK   3      S31:   0.2670 S32:  -0.2590 S33:   0.0609                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 76:94)                           
REMARK   3    ORIGIN FOR THE GROUP (A): -46.9491  25.3512  -9.0221              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4038 T22:   0.5281                                     
REMARK   3      T33:   0.8797 T12:   0.2565                                     
REMARK   3      T13:   0.0319 T23:   0.2037                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5078 L22:   0.8997                                     
REMARK   3      L33:   1.1982 L12:   0.6137                                     
REMARK   3      L13:   0.2492 L23:   0.6980                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4515 S12:   0.2405 S13:  -0.4764                       
REMARK   3      S21:   0.1885 S22:   0.1113 S23:   0.1777                       
REMARK   3      S31:  -0.7709 S32:  -0.6286 S33:   0.0640                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 95:104)                          
REMARK   3    ORIGIN FOR THE GROUP (A): -46.6620  18.1845 -13.3816              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3455 T22:   0.4249                                     
REMARK   3      T33:   0.8910 T12:   0.0820                                     
REMARK   3      T13:  -0.0645 T23:   0.1411                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1332 L22:   0.2512                                     
REMARK   3      L33:   0.1776 L12:   0.1613                                     
REMARK   3      L13:  -0.0028 L23:   0.0943                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2657 S12:   0.2208 S13:  -0.3354                       
REMARK   3      S21:  -0.1527 S22:   0.1763 S23:   0.2642                       
REMARK   3      S31:   0.0637 S32:  -0.1891 S33:   0.0054                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 105:120)                         
REMARK   3    ORIGIN FOR THE GROUP (A): -35.2828  21.0906 -15.3401              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5705 T22:   0.4399                                     
REMARK   3      T33:   0.7671 T12:   0.2786                                     
REMARK   3      T13:  -0.1137 T23:   0.1588                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8540 L22:   0.5689                                     
REMARK   3      L33:   0.5371 L12:   0.6915                                     
REMARK   3      L13:   0.2476 L23:   0.2566                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5583 S12:   0.6288 S13:   0.3078                       
REMARK   3      S21:  -0.5420 S22:  -0.2661 S23:   0.4352                       
REMARK   3      S31:  -0.0892 S32:  -0.3916 S33:   0.0379                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 121:153)                         
REMARK   3    ORIGIN FOR THE GROUP (A): -40.5863  29.9535  -7.1930              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3872 T22:   0.3742                                     
REMARK   3      T33:   1.2508 T12:  -0.0467                                     
REMARK   3      T13:  -0.0162 T23:   0.2693                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4308 L22:   1.3673                                     
REMARK   3      L33:   0.6960 L12:  -0.1909                                     
REMARK   3      L13:   0.0234 L23:   0.9490                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0952 S12:   0.1811 S13:   0.7719                       
REMARK   3      S21:  -0.2851 S22:  -0.1493 S23:   0.3841                       
REMARK   3      S31:  -0.4943 S32:  -0.0680 S33:  -0.3045                       
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 4FF9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-JUN-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB072827.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 26-OCT-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.25                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 23-ID-B                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.95                               
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL CRYO-COOLED         
REMARK 200                                   SI(111)                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 300 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16978                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.480                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 27.154                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.8                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.48                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.57                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 10.70                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.56000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.800                              
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 1SPD                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 70.10                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.11                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M MES, PH 6.25, 20% PEG3350, VAPOR    
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 298K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 63                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z                                                
REMARK 290       3555   -X+Y,-X,Z                                               
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+1/2                                            
REMARK 290       6555   X-Y,X,Z+1/2                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       35.29500            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       35.29500            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       35.29500            
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: 13350 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -15.0 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     GLU B    24                                                      
REMARK 465     SER B    25                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS A   3    CG   CD   CE   NZ                                   
REMARK 470     LYS A  23    CG   CD   CE   NZ                                   
REMARK 470     GLU A  24    CG   CD   OE1  OE2                                  
REMARK 470     LYS A  36    CG   CD   CE   NZ                                   
REMARK 470     LYS B  30    CG   CD   CE   NZ                                   
REMARK 470     LYS B  36    CG   CD   CE   NZ                                   
REMARK 470     LYS B  70    CG   CD   CE   NZ                                   
REMARK 470     GLU B 100    CG   CD   OE1  OE2                                  
REMARK 470     ILE B 112    CG1  CG2  CD1                                       
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     LYS A    9   CD                                                  
REMARK 480     GLU A   21   CG                                                  
REMARK 480     SER A   25   OG                                                  
REMARK 480     ASN A   26   OD1  ND2                                            
REMARK 480     LYS A   30   CG   CD                                             
REMARK 480     LYS B    9   CD   CE   NZ                                        
REMARK 480     GLN B   22   CB                                                  
REMARK 480     LYS B   23   CE   NZ                                             
REMARK 480     PRO B   28   CG   CD                                             
REMARK 480     LYS B   75   CE   NZ                                             
REMARK 480     GLU B   78   N                                                   
REMARK 480     ARG B   79   CG                                                  
REMARK 480     LYS B   91   CD   CE                                             
REMARK 480     HIS B  110   CB                                                  
REMARK 480     LYS B  122   CD   CE   NZ                                        
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   OD1  ASP B    52     OG1  THR B    54              1.85            
REMARK 500   O    ARG B   143     O    HOH B   306              1.96            
REMARK 500   OD2  ASP B   125     OG   SER B   134              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    THR A   2      164.63      1.90                                   
REMARK 500    LYS A   3      111.95     27.44                                   
REMARK 500    GLU A  24     -161.99    -68.56                                   
REMARK 500    ALA A  55       45.37   -100.30                                   
REMARK 500    GLU A  78       83.86    -69.67                                   
REMARK 500    ASP A  92       -1.53     89.07                                   
REMARK 500    SER A 107      -94.92    -87.87                                   
REMARK 500    ASP A 109      -75.18     63.82                                   
REMARK 500    HIS B  46     -168.46    171.01                                   
REMARK 500    SER B  68       71.52     40.56                                   
REMARK 500    LYS B 122     -164.51   -118.12                                   
REMARK 500    ASP B 125       -5.10    -59.54                                   
REMARK 500    LEU B 126       15.63     48.85                                   
REMARK 500    LYS B 128       37.34    -92.98                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    THR A   2        24.4      L          L   OUTSIDE RANGE           
REMARK 500    LYS A   3        23.8      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN B 201  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS B  80   ND1                                                    
REMARK 620 2 HIS B  63   ND1 113.8                                              
REMARK 620 3 ASP B  83   OD1 104.0 109.5                                        
REMARK 620 4 HIS B  71   ND1 121.2  98.5 109.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 202  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  63   ND1                                                    
REMARK 620 2 ASP A  83   OD2 109.0                                              
REMARK 620 3 HIS A  80   ND1 114.3 124.1                                        
REMARK 620 4 HIS A  71   ND1 107.6  88.0 109.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CU A 203  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 120   NE2                                                    
REMARK 620 2 HIS A  46   ND1 104.4                                              
REMARK 620 3 HIS A  48   NE2 113.4 141.9                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CU B 202  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS B 120   NE2                                                    
REMARK 620 2 HIS B  46   NE2 127.2                                              
REMARK 620 3 HIS B  48   NE2 105.5 122.2                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CYS A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 202                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU A 203                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN B 201                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU B 202                  
DBREF  4FF9 A    1   153  UNP    P00441   SODC_HUMAN       2    154             
DBREF  4FF9 B    1   153  UNP    P00441   SODC_HUMAN       2    154             
SEQRES   1 A  153  ALA THR LYS ALA VAL CYS VAL LEU LYS GLY ASP GLY PRO          
SEQRES   2 A  153  VAL GLN GLY ILE ILE ASN PHE GLU GLN LYS GLU SER ASN          
SEQRES   3 A  153  GLY PRO VAL LYS VAL TRP GLY SER ILE LYS GLY LEU THR          
SEQRES   4 A  153  GLU GLY LEU HIS GLY PHE HIS VAL HIS GLU PHE GLY ASP          
SEQRES   5 A  153  ASN THR ALA GLY CYS THR SER ALA GLY PRO HIS PHE ASN          
SEQRES   6 A  153  PRO LEU SER ARG LYS HIS GLY GLY PRO LYS ASP GLU GLU          
SEQRES   7 A  153  ARG HIS VAL GLY ASP LEU GLY ASN VAL THR ALA ASP LYS          
SEQRES   8 A  153  ASP GLY VAL ALA ASP VAL SER ILE GLU ASP SER VAL ILE          
SEQRES   9 A  153  SER LEU SER GLY ASP HIS CYS ILE ILE GLY ARG THR LEU          
SEQRES  10 A  153  VAL VAL HIS GLU LYS ALA ASP ASP LEU GLY LYS GLY GLY          
SEQRES  11 A  153  ASN GLU GLU SER THR LYS THR GLY ASN ALA GLY SER ARG          
SEQRES  12 A  153  LEU ALA CYS GLY VAL ILE GLY ILE ALA GLN                      
SEQRES   1 B  153  ALA THR LYS ALA VAL CYS VAL LEU LYS GLY ASP GLY PRO          
SEQRES   2 B  153  VAL GLN GLY ILE ILE ASN PHE GLU GLN LYS GLU SER ASN          
SEQRES   3 B  153  GLY PRO VAL LYS VAL TRP GLY SER ILE LYS GLY LEU THR          
SEQRES   4 B  153  GLU GLY LEU HIS GLY PHE HIS VAL HIS GLU PHE GLY ASP          
SEQRES   5 B  153  ASN THR ALA GLY CYS THR SER ALA GLY PRO HIS PHE ASN          
SEQRES   6 B  153  PRO LEU SER ARG LYS HIS GLY GLY PRO LYS ASP GLU GLU          
SEQRES   7 B  153  ARG HIS VAL GLY ASP LEU GLY ASN VAL THR ALA ASP LYS          
SEQRES   8 B  153  ASP GLY VAL ALA ASP VAL SER ILE GLU ASP SER VAL ILE          
SEQRES   9 B  153  SER LEU SER GLY ASP HIS CYS ILE ILE GLY ARG THR LEU          
SEQRES  10 B  153  VAL VAL HIS GLU LYS ALA ASP ASP LEU GLY LYS GLY GLY          
SEQRES  11 B  153  ASN GLU GLU SER THR LYS THR GLY ASN ALA GLY SER ARG          
SEQRES  12 B  153  LEU ALA CYS GLY VAL ILE GLY ILE ALA GLN                      
HET    CYS  A 201       6                                                       
HET     ZN  A 202       1                                                       
HET     CU  A 203       1                                                       
HET     ZN  B 201       1                                                       
HET     CU  B 202       1                                                       
HETNAM     CYS CYSTEINE                                                         
HETNAM      ZN ZINC ION                                                         
HETNAM      CU COPPER (II) ION                                                  
FORMUL   3  CYS    C3 H7 N O2 S                                                 
FORMUL   4   ZN    2(ZN 2+)                                                     
FORMUL   5   CU    2(CU 2+)                                                     
FORMUL   8  HOH   *24(H2 O)                                                     
HELIX    1   1 ALA A   55  GLY A   61  5                                   7    
HELIX    2   2 GLU A  132  LYS A  136  5                                   5    
HELIX    3   3 ALA B   55  GLY B   61  5                                   7    
HELIX    4   4 GLU B  132  THR B  137  1                                   6    
SHEET    1   A 8 ASP A  83  ALA A  89  0                                        
SHEET    2   A 8 GLY A  41  HIS A  48 -1  N  GLY A  41   O  ALA A  89           
SHEET    3   A 8 THR A 116  HIS A 120 -1  O  THR A 116   N  HIS A  48           
SHEET    4   A 8 ARG A 143  VAL A 148 -1  O  GLY A 147   N  LEU A 117           
SHEET    5   A 8 ALA A   4  GLY A  10 -1  N  LYS A   9   O  CYS A 146           
SHEET    6   A 8 GLY A  16  GLU A  21 -1  O  GLY A  16   N  LEU A   8           
SHEET    7   A 8 VAL A  29  ILE A  35 -1  O  TRP A  32   N  ASN A  19           
SHEET    8   A 8 ALA A  95  ASP A 101 -1  O  ILE A  99   N  VAL A  31           
SHEET    1   B 6 ASP A  83  ALA A  89  0                                        
SHEET    2   B 6 GLY A  41  HIS A  48 -1  N  GLY A  41   O  ALA A  89           
SHEET    3   B 6 THR A 116  HIS A 120 -1  O  THR A 116   N  HIS A  48           
SHEET    4   B 6 ARG A 143  VAL A 148 -1  O  GLY A 147   N  LEU A 117           
SHEET    5   B 6 ALA A   4  GLY A  10 -1  N  LYS A   9   O  CYS A 146           
SHEET    6   B 6 GLY A 150  ILE A 151 -1  O  GLY A 150   N  VAL A   5           
SHEET    1   C 5 ALA B  95  ASP B 101  0                                        
SHEET    2   C 5 VAL B  29  ILE B  35 -1  N  GLY B  33   O  VAL B  97           
SHEET    3   C 5 GLY B  16  GLN B  22 -1  N  ASN B  19   O  TRP B  32           
SHEET    4   C 5 LYS B   3  LEU B   8 -1  N  ALA B   4   O  PHE B  20           
SHEET    5   C 5 GLY B 150  ILE B 151 -1  O  GLY B 150   N  VAL B   5           
SHEET    1   D 4 ASP B  83  ALA B  89  0                                        
SHEET    2   D 4 GLY B  41  HIS B  48 -1  N  HIS B  43   O  VAL B  87           
SHEET    3   D 4 THR B 116  HIS B 120 -1  O  HIS B 120   N  GLY B  44           
SHEET    4   D 4 ARG B 143  VAL B 148 -1  O  GLY B 147   N  LEU B 117           
SSBOND   1 CYS A   57    CYS A  146                          1555   1555  2.05  
SSBOND   2 CYS B   57    CYS B  146                          1555   1555  2.04  
LINK         ND1 HIS B  80                ZN    ZN B 201     1555   1555  2.02  
LINK         ND1 HIS A  63                ZN    ZN A 202     1555   1555  2.04  
LINK         OD2 ASP A  83                ZN    ZN A 202     1555   1555  2.05  
LINK         ND1 HIS A  80                ZN    ZN A 202     1555   1555  2.09  
LINK         ND1 HIS B  63                ZN    ZN B 201     1555   1555  2.15  
LINK         NE2 HIS A 120                CU    CU A 203     1555   1555  2.16  
LINK         ND1 HIS A  46                CU    CU A 203     1555   1555  2.18  
LINK         NE2 HIS B 120                CU    CU B 202     1555   1555  2.19  
LINK         OD1 ASP B  83                ZN    ZN B 201     1555   1555  2.21  
LINK         ND1 HIS A  71                ZN    ZN A 202     1555   1555  2.24  
LINK         ND1 HIS B  71                ZN    ZN B 201     1555   1555  2.29  
LINK         NE2 HIS A  48                CU    CU A 203     1555   1555  2.41  
LINK         NE2 HIS B  46                CU    CU B 202     1555   1555  2.47  
LINK         NE2 HIS B  48                CU    CU B 202     1555   1555  2.50  
LINK         SG  CYS B 111                 SG  CYS A 201     1555   1555  2.04  
SITE     1 AC1  5 SER A 107  GLY A 108  CYS A 111  ILE A 113                    
SITE     2 AC1  5 CYS B 111                                                     
SITE     1 AC2  4 HIS A  63  HIS A  71  HIS A  80  ASP A  83                    
SITE     1 AC3  4 HIS A  46  HIS A  48  HIS A  63  HIS A 120                    
SITE     1 AC4  5 HIS B  63  HIS B  71  HIS B  80  ASP B  83                    
SITE     2 AC4  5 LYS B 136                                                     
SITE     1 AC5  4 HIS B  46  HIS B  48  HIS B  63  HIS B 120                    
CRYST1  113.050  113.050   70.590  90.00  90.00 120.00 P 63         12          
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      0.008846  0.005107  0.000000        0.00000                         
SCALE2      0.000000  0.010214  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014166        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system