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Entry: 4NI2
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HEADER    LYASE                                   05-NOV-13   4NI2              
TITLE     CRYSTAL STRUCTURE OF THE HETERODIMERIC CATALYTIC DOMAIN OF WILD-TYPE  
TITLE    2 HUMAN SOLUBLE GUANYLATE CYCLASE                                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GUANYLATE CYCLASE SOLUBLE SUBUNIT ALPHA-3;                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: CATALYTIC DOMAIN, UNP RESIDUES 468-661;                    
COMPND   5 SYNONYM: GCS-ALPHA-3, GCS-ALPHA-1, SOLUBLE GUANYLATE CYCLASE LARGE   
COMPND   6 SUBUNIT;                                                             
COMPND   7 EC: 4.6.1.2;                                                         
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: GUANYLATE CYCLASE SOLUBLE SUBUNIT BETA-1;                  
COMPND  11 CHAIN: B;                                                            
COMPND  12 FRAGMENT: CATALYTIC DOMAIN, UNP RESIDUES 408-608;                    
COMPND  13 SYNONYM: GCS-BETA-1, GUANYLATE CYCLASE SOLUBLE SUBUNIT BETA-3, GCS-  
COMPND  14 BETA-3, SOLUBLE GUANYLATE CYCLASE SMALL SUBUNIT;                     
COMPND  15 EC: 4.6.1.2;                                                         
COMPND  16 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: GUC1A3, GUCSA3, GUCY1A1, GUCY1A3;                              
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) PGRO7 CHAPERONE;                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PNH-TRXT;                                 
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 GENE: GUC1B3, GUCSB3, GUCY1B1, GUCY1B3;                              
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) PGRO7 CHAPERONE;                 
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PNIC-CTHF                                 
KEYWDS    HETERODIMERIC, LYASE, CGMP BIOSYNTHESIS, NITRIC OXIDE, CYCLASE, GTP-  
KEYWDS   2 BINDING, METAL-BINDING, NUCLEOTIDE BINDING, CYTOSOL                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    F.SEEGER,G.J.WILLIAMS,J.A.TAINER,E.D.GARCIN                           
REVDAT   3   22-NOV-17 4NI2    1       REMARK                                   
REVDAT   2   07-MAY-14 4NI2    1       JRNL                                     
REVDAT   1   16-APR-14 4NI2    0                                                
JRNL        AUTH   F.SEEGER,R.QUINTYN,A.TANIMOTO,G.J.WILLIAMS,J.A.TAINER,       
JRNL        AUTH 2 V.H.WYSOCKI,E.D.GARCIN                                       
JRNL        TITL   INTERFACIAL RESIDUES PROMOTE AN OPTIMAL ALIGNMENT OF THE     
JRNL        TITL 2 CATALYTIC CENTER IN HUMAN SOLUBLE GUANYLATE CYCLASE:         
JRNL        TITL 3 HETERODIMERIZATION IS REQUIRED BUT NOT SUFFICIENT FOR        
JRNL        TITL 4 ACTIVITY.                                                    
JRNL        REF    BIOCHEMISTRY                  V.  53  2153 2014              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   24669844                                                     
JRNL        DOI    10.1021/BI500129K                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.8.4_1496                                    
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 69.68                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.370                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 31205                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.162                           
REMARK   3   R VALUE            (WORKING SET) : 0.160                           
REMARK   3   FREE R VALUE                     : 0.200                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.040                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1573                            
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 69.7309 -  4.2253    1.00     2894   142  0.1532 0.1980        
REMARK   3     2  4.2253 -  3.3538    1.00     2744   156  0.1431 0.1838        
REMARK   3     3  3.3538 -  2.9298    1.00     2699   156  0.1497 0.1769        
REMARK   3     4  2.9298 -  2.6619    1.00     2700   145  0.1664 0.2008        
REMARK   3     5  2.6619 -  2.4711    1.00     2703   122  0.1631 0.2078        
REMARK   3     6  2.4711 -  2.3254    1.00     2653   163  0.1607 0.2014        
REMARK   3     7  2.3254 -  2.2090    1.00     2686   138  0.1683 0.2304        
REMARK   3     8  2.2090 -  2.1128    1.00     2657   139  0.1668 0.2096        
REMARK   3     9  2.1128 -  2.0315    1.00     2643   153  0.1748 0.2337        
REMARK   3    10  2.0315 -  1.9614    1.00     2645   137  0.2054 0.2362        
REMARK   3    11  1.9614 -  1.9000    0.97     2608   122  0.2392 0.2531        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.210            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 18.130           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 24.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 35.69                          
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      :  0.004           3093                                  
REMARK   3   ANGLE     :  0.817           4180                                  
REMARK   3   CHIRALITY :  0.030            472                                  
REMARK   3   PLANARITY :  0.003            539                                  
REMARK   3   DIHEDRAL  : 12.242           1135                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 20                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 471 THROUGH 487 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  11.7512  36.1240  10.6070              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2318 T22:   0.2044                                     
REMARK   3      T33:   0.2435 T12:   0.0099                                     
REMARK   3      T13:  -0.0148 T23:   0.0333                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2842 L22:   0.3484                                     
REMARK   3      L33:   0.7460 L12:   0.2287                                     
REMARK   3      L13:  -0.3341 L23:   0.0114                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0154 S12:   0.0716 S13:  -0.0439                       
REMARK   3      S21:  -0.0710 S22:   0.0934 S23:   0.2070                       
REMARK   3      S31:  -0.0494 S32:  -0.0607 S33:  -0.0000                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 488 THROUGH 498 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  34.6539  23.1944  18.7189              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2325 T22:   0.3003                                     
REMARK   3      T33:   0.3238 T12:   0.0206                                     
REMARK   3      T13:  -0.0047 T23:   0.0476                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0902 L22:   0.0714                                     
REMARK   3      L33:   0.0510 L12:  -0.0823                                     
REMARK   3      L13:   0.0702 L23:  -0.0630                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0936 S12:  -0.1000 S13:  -0.4830                       
REMARK   3      S21:  -0.0193 S22:   0.0149 S23:  -0.1964                       
REMARK   3      S31:   0.0919 S32:  -0.2378 S33:  -0.0002                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 499 THROUGH 519 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  26.6656  22.5727   5.3212              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2843 T22:   0.2899                                     
REMARK   3      T33:   0.2432 T12:  -0.0156                                     
REMARK   3      T13:   0.0735 T23:  -0.0415                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3021 L22:   0.6711                                     
REMARK   3      L33:   0.2788 L12:   0.5343                                     
REMARK   3      L13:   0.4375 L23:  -0.0973                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1670 S12:   0.4301 S13:  -0.7184                       
REMARK   3      S21:  -0.3037 S22:  -0.0237 S23:  -0.2711                       
REMARK   3      S31:   0.4106 S32:   0.0150 S33:   0.0184                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 520 THROUGH 532 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  18.5446  31.0186   7.7119              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2603 T22:   0.2570                                     
REMARK   3      T33:   0.2097 T12:  -0.0132                                     
REMARK   3      T13:  -0.0266 T23:  -0.0061                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0262 L22:   0.2151                                     
REMARK   3      L33:   0.1920 L12:   0.0732                                     
REMARK   3      L13:  -0.0719 L23:  -0.2050                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1224 S12:   0.1031 S13:  -0.0677                       
REMARK   3      S21:  -0.2120 S22:   0.1452 S23:  -0.1111                       
REMARK   3      S31:  -0.2126 S32:  -0.0860 S33:   0.0001                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 533 THROUGH 544 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   7.0245  31.2899   5.1817              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2529 T22:   0.2803                                     
REMARK   3      T33:   0.2539 T12:   0.0038                                     
REMARK   3      T13:  -0.0794 T23:   0.0271                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1293 L22:   0.0938                                     
REMARK   3      L33:   0.2144 L12:   0.0885                                     
REMARK   3      L13:  -0.1632 L23:  -0.0807                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1854 S12:   0.0219 S13:  -0.3668                       
REMARK   3      S21:   0.0613 S22:   0.3094 S23:   0.0566                       
REMARK   3      S31:  -0.2540 S32:  -0.0979 S33:   0.0001                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 545 THROUGH 562 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  13.9860  18.9160   8.9828              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2328 T22:   0.2236                                     
REMARK   3      T33:   0.2288 T12:   0.0026                                     
REMARK   3      T13:   0.0107 T23:  -0.0400                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1530 L22:   0.2447                                     
REMARK   3      L33:   0.2396 L12:   0.1623                                     
REMARK   3      L13:   0.1401 L23:   0.2419                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1435 S12:   0.3795 S13:  -0.1682                       
REMARK   3      S21:  -0.1992 S22:  -0.0405 S23:  -0.0460                       
REMARK   3      S31:   0.1451 S32:  -0.1520 S33:   0.0022                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 563 THROUGH 587 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  19.9197  25.3900  14.1550              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2335 T22:   0.1840                                     
REMARK   3      T33:   0.2403 T12:   0.0105                                     
REMARK   3      T13:   0.0294 T23:   0.0188                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8667 L22:   0.4964                                     
REMARK   3      L33:   0.3808 L12:   0.6387                                     
REMARK   3      L13:  -0.3642 L23:  -0.1453                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1226 S12:   0.0258 S13:  -0.2562                       
REMARK   3      S21:  -0.0372 S22:   0.0255 S23:  -0.0503                       
REMARK   3      S31:  -0.0329 S32:  -0.0196 S33:  -0.0585                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 588 THROUGH 598 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  15.7034  39.6448   4.4598              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3755 T22:   0.2684                                     
REMARK   3      T33:   0.1950 T12:  -0.0187                                     
REMARK   3      T13:  -0.0573 T23:   0.0298                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2658 L22:   0.3967                                     
REMARK   3      L33:   0.1561 L12:   0.0569                                     
REMARK   3      L13:   0.1500 L23:  -0.0649                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0687 S12:   0.2157 S13:   0.2718                       
REMARK   3      S21:  -0.2383 S22:  -0.0125 S23:   0.2143                       
REMARK   3      S31:  -0.5349 S32:   0.2412 S33:  -0.2531                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 599 THROUGH 609 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  13.4108  32.2308  21.6041              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2514 T22:   0.2553                                     
REMARK   3      T33:   0.2285 T12:   0.0159                                     
REMARK   3      T13:  -0.0189 T23:   0.0040                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0900 L22:   0.1279                                     
REMARK   3      L33:   0.1795 L12:   0.1105                                     
REMARK   3      L13:  -0.1317 L23:  -0.1574                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1004 S12:  -0.2094 S13:  -0.0577                       
REMARK   3      S21:   0.0079 S22:  -0.1063 S23:  -0.1806                       
REMARK   3      S31:  -0.1425 S32:   0.0497 S33:  -0.0002                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 610 THROUGH 636 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   6.0530  19.5079  18.5856              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1870 T22:   0.2129                                     
REMARK   3      T33:   0.2616 T12:   0.0074                                     
REMARK   3      T13:  -0.0088 T23:   0.0025                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2215 L22:   0.3661                                     
REMARK   3      L33:   0.8369 L12:  -0.0875                                     
REMARK   3      L13:  -0.4056 L23:  -0.0091                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0693 S12:  -0.0569 S13:  -0.2450                       
REMARK   3      S21:  -0.0116 S22:  -0.0072 S23:   0.2028                       
REMARK   3      S31:   0.0294 S32:  -0.1148 S33:   0.0000                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 637 THROUGH 646 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   8.4323  26.4828  29.9482              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3215 T22:   0.3178                                     
REMARK   3      T33:   0.2758 T12:   0.0588                                     
REMARK   3      T13:   0.0245 T23:  -0.0137                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1590 L22:   0.0525                                     
REMARK   3      L33:   0.1112 L12:  -0.0807                                     
REMARK   3      L13:   0.0412 L23:   0.0139                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0608 S12:  -0.6369 S13:   0.0990                       
REMARK   3      S21:   0.2827 S22:   0.1509 S23:  -0.2883                       
REMARK   3      S31:  -0.2681 S32:  -0.3946 S33:   0.0065                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 647 THROUGH 662 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   4.6745  20.9259  20.9838              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1975 T22:   0.2749                                     
REMARK   3      T33:   0.2751 T12:   0.0287                                     
REMARK   3      T13:   0.0096 T23:   0.0117                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5424 L22:   0.1483                                     
REMARK   3      L33:   0.8243 L12:   0.2666                                     
REMARK   3      L13:  -0.0775 L23:   0.0927                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0282 S12:  -0.1408 S13:  -0.1987                       
REMARK   3      S21:   0.1214 S22:  -0.0230 S23:   0.0694                       
REMARK   3      S31:   0.1789 S32:  -0.4043 S33:   0.0710                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 411 THROUGH 427 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  36.7109  37.5329  15.5021              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2472 T22:   0.1868                                     
REMARK   3      T33:   0.1786 T12:   0.0328                                     
REMARK   3      T13:   0.0477 T23:   0.0013                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2960 L22:   0.5884                                     
REMARK   3      L33:   0.4712 L12:   0.4090                                     
REMARK   3      L13:  -0.2012 L23:  -0.2714                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0533 S12:   0.0512 S13:   0.1313                       
REMARK   3      S21:  -0.1491 S22:  -0.0312 S23:  -0.2870                       
REMARK   3      S31:   0.0870 S32:   0.0631 S33:  -0.0135                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 428 THROUGH 442 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   8.9235  50.7245  15.9741              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2655 T22:   0.3140                                     
REMARK   3      T33:   0.3734 T12:   0.0304                                     
REMARK   3      T13:   0.0294 T23:   0.0404                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1227 L22:   0.5705                                     
REMARK   3      L33:   0.1471 L12:  -0.0633                                     
REMARK   3      L13:   0.1361 L23:  -0.1232                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1114 S12:   0.1447 S13:   0.2774                       
REMARK   3      S21:   0.0882 S22:   0.1659 S23:   0.6021                       
REMARK   3      S31:   0.2044 S32:   0.3255 S33:   0.0031                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 443 THROUGH 461 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  22.0826  54.8476  10.8776              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2837 T22:   0.2598                                     
REMARK   3      T33:   0.2664 T12:   0.0212                                     
REMARK   3      T13:   0.0148 T23:   0.0269                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2034 L22:   0.3155                                     
REMARK   3      L33:   0.3824 L12:   0.2305                                     
REMARK   3      L13:  -0.1702 L23:  -0.3315                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2547 S12:   0.3434 S13:   0.6348                       
REMARK   3      S21:  -0.3844 S22:   0.0508 S23:  -0.0127                       
REMARK   3      S31:  -0.0004 S32:  -0.1388 S33:  -0.0036                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 462 THROUGH 509 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  35.6859  49.0413  15.9582              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2176 T22:   0.1965                                     
REMARK   3      T33:   0.2178 T12:   0.0110                                     
REMARK   3      T13:   0.0451 T23:   0.0236                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8596 L22:   1.2125                                     
REMARK   3      L33:   0.9968 L12:  -0.4647                                     
REMARK   3      L13:   0.0427 L23:  -0.8217                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0931 S12:   0.0906 S13:   0.1943                       
REMARK   3      S21:  -0.2170 S22:  -0.1173 S23:  -0.1675                       
REMARK   3      S31:   0.0007 S32:   0.1236 S33:  -0.0006                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 510 THROUGH 533 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  26.5003  47.6929  18.9428              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2013 T22:   0.1776                                     
REMARK   3      T33:   0.1868 T12:   0.0140                                     
REMARK   3      T13:   0.0204 T23:   0.0280                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.6136 L22:   0.7304                                     
REMARK   3      L33:   0.2688 L12:   0.6456                                     
REMARK   3      L13:   0.1772 L23:   0.3049                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0163 S12:  -0.0763 S13:   0.2399                       
REMARK   3      S21:  -0.0136 S22:   0.0013 S23:  -0.0662                       
REMARK   3      S31:   0.0359 S32:   0.0531 S33:   0.0064                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 534 THROUGH 544 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  30.8238  33.0793   4.8945              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4331 T22:   0.2498                                     
REMARK   3      T33:   0.1476 T12:   0.0199                                     
REMARK   3      T13:   0.0219 T23:   0.0075                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2368 L22:   0.0512                                     
REMARK   3      L33:   0.0196 L12:  -0.1156                                     
REMARK   3      L13:  -0.0677 L23:   0.0307                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1127 S12:   0.2934 S13:  -0.0879                       
REMARK   3      S21:  -0.4990 S22:  -0.1223 S23:  -0.0122                       
REMARK   3      S31:   0.3742 S32:   0.2030 S33:  -0.0850                       
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 545 THROUGH 561 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  26.3224  40.9310  25.4560              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1909 T22:   0.2002                                     
REMARK   3      T33:   0.1882 T12:   0.0068                                     
REMARK   3      T13:   0.0141 T23:  -0.0092                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0383 L22:   0.1496                                     
REMARK   3      L33:   0.4807 L12:  -0.0164                                     
REMARK   3      L13:  -0.0693 L23:  -0.2253                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0294 S12:   0.0196 S13:  -0.1215                       
REMARK   3      S21:  -0.0101 S22:   0.0221 S23:   0.2057                       
REMARK   3      S31:   0.0519 S32:  -0.0229 S33:  -0.0002                       
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 562 THROUGH 608 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  35.6559  44.7679  32.0530              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2162 T22:   0.2265                                     
REMARK   3      T33:   0.1877 T12:  -0.0029                                     
REMARK   3      T13:  -0.0012 T23:   0.0038                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9998 L22:   0.3788                                     
REMARK   3      L33:   1.9086 L12:  -0.2284                                     
REMARK   3      L13:  -0.0115 L23:   0.5623                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0523 S12:  -0.2833 S13:   0.0453                       
REMARK   3      S21:   0.1231 S22:  -0.0210 S23:  -0.1558                       
REMARK   3      S31:   0.0403 S32:   0.0624 S33:   0.0022                       
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 4NI2 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-DEC-13.                  
REMARK 100 THE DEPOSITION ID IS D_1000083229.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 05-DEC-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 8.3.1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.116                              
REMARK 200  MONOCHROMATOR                  : SI 111 CHANNEL                     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 31270                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 69.700                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 7.700                              
REMARK 200  R MERGE                    (I) : 0.08600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.00                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.10                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.68000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.600                              
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 3UVJ                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 42.28                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.13                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1% TRYPTONE, 50MM HEPES PH 7.0, 20%      
REMARK 280  PEG3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298.0K          
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       24.77250            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       69.68400            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       27.91700            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       69.68400            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       24.77250            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       27.91700            
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: 2670 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 17630 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -19.0 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     SER A   466                                                      
REMARK 465     MET A   467                                                      
REMARK 465     GLN A   468                                                      
REMARK 465     GLY A   469                                                      
REMARK 465     GLN A   470                                                      
REMARK 465     MET B   407                                                      
REMARK 465     HIS B   408                                                      
REMARK 465     LYS B   409                                                      
REMARK 465     ARG B   410                                                      
REMARK 465     ALA B   609                                                      
REMARK 465     GLU B   610                                                      
REMARK 465     ASN B   611                                                      
REMARK 465     LEU B   612                                                      
REMARK 465     TYR B   613                                                      
REMARK 465     PHE B   614                                                      
REMARK 465     GLN B   615                                                      
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     GLU A 569    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 590    NZ                                                  
REMARK 470     GLN A 662    CG   CD   OE1  NE2                                  
REMARK 470     PRO B 411    CG   CD                                             
REMARK 470     VAL B 412    CG1  CG2                                            
REMARK 470     GLU B 441    CG   CD   OE1  OE2                                  
REMARK 470     LYS B 465    CG   CD   CE   NZ                                   
REMARK 470     ARG B 536    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG B 539    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS B 559    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   H    ASN A   645     O    HOH A   829              1.53            
REMARK 500   HE2  HIS A   567     O    HOH A   930              1.58            
REMARK 500   O    HOH A   943     O    HOH A   944              1.87            
REMARK 500   O    HOH A   907     O    HOH A   927              1.89            
REMARK 500   O    HOH B   923     O    HOH B   924              1.95            
REMARK 500   O    GLY B   534     O    HOH B   946              2.04            
REMARK 500   O    HOH A   852     O    HOH A   903              2.05            
REMARK 500   O    HOH B   934     O    HOH B   935              2.06            
REMARK 500   O    HOH B   904     O    HOH B   905              2.11            
REMARK 500   O    HOH A   917     O    HOH A   922              2.12            
REMARK 500   O    HOH B   852     O    HOH B   864              2.12            
REMARK 500   O    HOH A   854     O    HOH A   903              2.12            
REMARK 500   O    HOH A   918     O    HOH A   922              2.17            
REMARK 500   O    HOH B   909     O    HOH B   946              2.17            
REMARK 500   OE1  GLU B   505     O    HOH B   903              2.18            
REMARK 500   O    HOH B   823     O    HOH B   849              2.19            
REMARK 500   O    HOH A   905     O    HOH A   941              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A   857     O    HOH B   877     1455     2.03            
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    LEU A 538      -66.56   -100.83                                   
REMARK 500    ARG A 637     -109.65   -106.98                                   
REMARK 500    HIS B 491       46.11   -109.57                                   
REMARK 500    GLN B 535      -76.00   -102.47                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 701                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 702                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 701                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 702                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 703                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 704                 
DBREF  4NI2 A  468   662  UNP    Q02108   GCYA3_HUMAN    468    662             
DBREF  4NI2 B  408   608  UNP    Q02153   GCYB1_HUMAN    408    608             
SEQADV 4NI2 SER A  466  UNP  Q02108              EXPRESSION TAG                 
SEQADV 4NI2 MET A  467  UNP  Q02108              EXPRESSION TAG                 
SEQADV 4NI2 MET B  407  UNP  Q02153              EXPRESSION TAG                 
SEQADV 4NI2 ALA B  609  UNP  Q02153              EXPRESSION TAG                 
SEQADV 4NI2 GLU B  610  UNP  Q02153              EXPRESSION TAG                 
SEQADV 4NI2 ASN B  611  UNP  Q02153              EXPRESSION TAG                 
SEQADV 4NI2 LEU B  612  UNP  Q02153              EXPRESSION TAG                 
SEQADV 4NI2 TYR B  613  UNP  Q02153              EXPRESSION TAG                 
SEQADV 4NI2 PHE B  614  UNP  Q02153              EXPRESSION TAG                 
SEQADV 4NI2 GLN B  615  UNP  Q02153              EXPRESSION TAG                 
SEQRES   1 A  197  SER MET GLN GLY GLN VAL VAL GLN ALA LYS LYS PHE SER          
SEQRES   2 A  197  ASN VAL THR MET LEU PHE SER ASP ILE VAL GLY PHE THR          
SEQRES   3 A  197  ALA ILE CYS SER GLN CYS SER PRO LEU GLN VAL ILE THR          
SEQRES   4 A  197  MET LEU ASN ALA LEU TYR THR ARG PHE ASP GLN GLN CYS          
SEQRES   5 A  197  GLY GLU LEU ASP VAL TYR LYS VAL GLU THR ILE GLY ASP          
SEQRES   6 A  197  ALA TYR CYS VAL ALA GLY GLY LEU HIS LYS GLU SER ASP          
SEQRES   7 A  197  THR HIS ALA VAL GLN ILE ALA LEU MET ALA LEU LYS MET          
SEQRES   8 A  197  MET GLU LEU SER ASP GLU VAL MET SER PRO HIS GLY GLU          
SEQRES   9 A  197  PRO ILE LYS MET ARG ILE GLY LEU HIS SER GLY SER VAL          
SEQRES  10 A  197  PHE ALA GLY VAL VAL GLY VAL LYS MET PRO ARG TYR CYS          
SEQRES  11 A  197  LEU PHE GLY ASN ASN VAL THR LEU ALA ASN LYS PHE GLU          
SEQRES  12 A  197  SER CYS SER VAL PRO ARG LYS ILE ASN VAL SER PRO THR          
SEQRES  13 A  197  THR TYR ARG LEU LEU LYS ASP CYS PRO GLY PHE VAL PHE          
SEQRES  14 A  197  THR PRO ARG SER ARG GLU GLU LEU PRO PRO ASN PHE PRO          
SEQRES  15 A  197  SER GLU ILE PRO GLY ILE CYS HIS PHE LEU ASP ALA TYR          
SEQRES  16 A  197  GLN GLN                                                      
SEQRES   1 B  209  MET HIS LYS ARG PRO VAL PRO ALA LYS ARG TYR ASP ASN          
SEQRES   2 B  209  VAL THR ILE LEU PHE SER GLY ILE VAL GLY PHE ASN ALA          
SEQRES   3 B  209  PHE CYS SER LYS HIS ALA SER GLY GLU GLY ALA MET LYS          
SEQRES   4 B  209  ILE VAL ASN LEU LEU ASN ASP LEU TYR THR ARG PHE ASP          
SEQRES   5 B  209  THR LEU THR ASP SER ARG LYS ASN PRO PHE VAL TYR LYS          
SEQRES   6 B  209  VAL GLU THR VAL GLY ASP LYS TYR MET THR VAL SER GLY          
SEQRES   7 B  209  LEU PRO GLU PRO CYS ILE HIS HIS ALA ARG SER ILE CYS          
SEQRES   8 B  209  HIS LEU ALA LEU ASP MET MET GLU ILE ALA GLY GLN VAL          
SEQRES   9 B  209  GLN VAL ASP GLY GLU SER VAL GLN ILE THR ILE GLY ILE          
SEQRES  10 B  209  HIS THR GLY GLU VAL VAL THR GLY VAL ILE GLY GLN ARG          
SEQRES  11 B  209  MET PRO ARG TYR CYS LEU PHE GLY ASN THR VAL ASN LEU          
SEQRES  12 B  209  THR SER ARG THR GLU THR THR GLY GLU LYS GLY LYS ILE          
SEQRES  13 B  209  ASN VAL SER GLU TYR THR TYR ARG CYS LEU MET SER PRO          
SEQRES  14 B  209  GLU ASN SER ASP PRO GLN PHE HIS LEU GLU HIS ARG GLY          
SEQRES  15 B  209  PRO VAL SER MET LYS GLY LYS LYS GLU PRO MET GLN VAL          
SEQRES  16 B  209  TRP PHE LEU SER ARG LYS ASN ALA GLU ASN LEU TYR PHE          
SEQRES  17 B  209  GLN                                                          
HET    EDO  A 701      10                                                       
HET    EDO  A 702      10                                                       
HET    EDO  B 701      10                                                       
HET    EDO  B 702      10                                                       
HET    EDO  B 703      10                                                       
HET    EDO  B 704      10                                                       
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   3  EDO    6(C2 H6 O2)                                                  
FORMUL   9  HOH   *310(H2 O)                                                    
HELIX    1   1 GLY A  489  CYS A  497  1                                   9    
HELIX    2   2 SER A  498  LEU A  520  1                                  23    
HELIX    3   3 THR A  544  ASP A  561  1                                  18    
HELIX    4   4 GLY A  598  CYS A  610  1                                  13    
HELIX    5   5 SER A  619  LYS A  627  1                                   9    
HELIX    6   6 GLY B  429  ALA B  438  1                                  10    
HELIX    7   7 ALA B  443  ASP B  462  1                                  20    
HELIX    8   8 HIS B  491  GLY B  508  1                                  18    
HELIX    9   9 GLY B  544  THR B  556  1                                  13    
HELIX   10  10 GLU B  566  MET B  573  1                                   8    
SHEET    1   A 5 TYR A 523  VAL A 525  0                                        
SHEET    2   A 5 CYS A 533  GLY A 536 -1  O  CYS A 533   N  VAL A 525           
SHEET    3   A 5 VAL A 472  ILE A 487 -1  N  LEU A 483   O  VAL A 534           
SHEET    4   A 5 MET A 573  VAL A 587 -1  O  HIS A 578   N  MET A 482           
SHEET    5   A 5 ARG A 593  PHE A 597 -1  O  CYS A 595   N  GLY A 585           
SHEET    1   B 7 TYR A 523  VAL A 525  0                                        
SHEET    2   B 7 CYS A 533  GLY A 536 -1  O  CYS A 533   N  VAL A 525           
SHEET    3   B 7 VAL A 472  ILE A 487 -1  N  LEU A 483   O  VAL A 534           
SHEET    4   B 7 MET A 573  VAL A 587 -1  O  HIS A 578   N  MET A 482           
SHEET    5   B 7 ILE A 616  VAL A 618  1  O  ASN A 617   N  ILE A 575           
SHEET    6   B 7 HIS A 655  TYR A 660 -1  O  HIS A 655   N  VAL A 618           
SHEET    7   B 7 PHE A 632  PRO A 636 -1  N  THR A 635   O  PHE A 656           
SHEET    1   C 5 TYR B 470  VAL B 472  0                                        
SHEET    2   C 5 TYR B 479  SER B 483 -1  O  VAL B 482   N  TYR B 470           
SHEET    3   C 5 ALA B 414  ILE B 427 -1  N  LEU B 423   O  THR B 481           
SHEET    4   C 5 ILE B 519  ILE B 533 -1  O  THR B 530   N  LYS B 415           
SHEET    5   C 5 ARG B 539  PHE B 543 -1  O  ARG B 539   N  ILE B 533           
SHEET    1   D 7 TYR B 470  VAL B 472  0                                        
SHEET    2   D 7 TYR B 479  SER B 483 -1  O  VAL B 482   N  TYR B 470           
SHEET    3   D 7 ALA B 414  ILE B 427 -1  N  LEU B 423   O  THR B 481           
SHEET    4   D 7 ILE B 519  ILE B 533 -1  O  THR B 530   N  LYS B 415           
SHEET    5   D 7 ILE B 562  SER B 565  1  O  ASN B 563   N  ILE B 521           
SHEET    6   D 7 MET B 599  ARG B 606 -1  O  TRP B 602   N  VAL B 564           
SHEET    7   D 7 PHE B 582  VAL B 590 -1  N  GLU B 585   O  PHE B 603           
SHEET    1   E 2 GLN B 511  VAL B 512  0                                        
SHEET    2   E 2 GLU B 515  SER B 516 -1  O  GLU B 515   N  VAL B 512           
CISPEP   1 LEU B  485    PRO B  486          0         1.96                     
SITE     1 AC1  5 VAL A 525  GLU A 526  LEU A 596  HOH A 810                    
SITE     2 AC1  5 HOH A 839                                                     
SITE     1 AC2  7 ASP A 486  ILE A 487  TYR A 510  GLY A 529                    
SITE     2 AC2  7 ALA A 531  HOH A 812  HOH A 868                               
SITE     1 AC3  7 ILE A 528  GLY A 529  HOH A 877  GLU B 473                    
SITE     2 AC3  7 THR B 474  MET B 480  HOH B 837                               
SITE     1 AC4  6 LYS A 590  PHE B 468  GLY B 484  LEU B 485                    
SITE     2 AC4  6 PRO B 486  GLU B 487                                          
SITE     1 AC5  6 ILE B 427  VAL B 428  THR B 520  GLU B 554                    
SITE     2 AC5  6 HOH B 828  HOH B 896                                          
SITE     1 AC6  3 VAL B 428  GLY B 429  HOH B 812                               
CRYST1   49.545   55.834  139.368  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      0.020184  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017910  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007175        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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