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LongText Report for: 6t6h-pdb

Name Class
6t6h-pdb
HEADER    HYDROLASE                               18-OCT-19   6T6H              
TITLE     APO STRUCTURE OF THE BOTTROMYCIN EPIMERASE BOTH                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BOTH;                                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP. BC16019;                       
SOURCE   3 ORGANISM_TAXID: 1109705;                                             
SOURCE   4 GENE: BOTH;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_VARIANT: ROSETTA 2                                 
KEYWDS    BOTTROMYCIN, RIPP, EPIMERASE, ABH, HYDROLASE                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.KOEHNKE,A.SIKANDAR                                                  
REVDAT   1   15-JUL-20 6T6H    0                                                
JRNL        AUTH   A.SIKANDAR,L.FRANZ,S.ADAM,J.SANTOS-ABERTURAS,L.HORBAL,       
JRNL        AUTH 2 A.LUZHETSKYY,A.W.TRUMAN,O.V.KALININA,J.KOEHNKE               
JRNL        TITL   THE BOTTROMYCIN EPIMERASE BOTH DEFINES A GROUP OF ATYPICAL   
JRNL        TITL 2 ALPHA / BETA-HYDROLASE-FOLD ENZYMES.                         
JRNL        REF    NAT.CHEM.BIOL.                             2020              
JRNL        REFN                   ESSN 1552-4469                               
JRNL        PMID   32601484                                                     
JRNL        DOI    10.1038/S41589-020-0569-Y                                    
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   P.V.AFONINE,R.W.GROSSE-KUNSTLEVE,N.ECHOLS,J.J.HEADD,         
REMARK   1  AUTH 2 N.W.MORIARTY,M.MUSTYAKIMOV,T.C.TERWILLIGER,A.URZHUMTSEV,     
REMARK   1  AUTH 3 P.H.ZWART,P.D.ADAMS                                          
REMARK   1  TITL   TOWARDS AUTOMATED CRYSTALLOGRAPHIC STRUCTURE REFINEMENT WITH 
REMARK   1  TITL 2 PHENIX.REFINE.                                               
REMARK   1  REF    ACTA CRYSTALLOGR. D BIOL.     V.  68   352 2012              
REMARK   1  REF  2 CRYSTALLOGR.                                                 
REMARK   1  REFN                   ESSN 1399-0047                               
REMARK   1  PMID   22505256                                                     
REMARK   1  DOI    10.1107/S0907444912001308                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.18 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.13_2998                                     
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 : GEOSTD + MONOMER LIBRARY                      
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.18                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 51.26                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 77123                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.157                           
REMARK   3   R VALUE            (WORKING SET) : 0.157                           
REMARK   3   FREE R VALUE                     : 0.168                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.890                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 3770                            
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 51.2600 -  3.5300    1.00     2964   141  0.1551 0.1479        
REMARK   3     2  3.5300 -  2.8000    1.00     2853   134  0.1482 0.1412        
REMARK   3     3  2.8000 -  2.4500    1.00     2806   152  0.1431 0.1550        
REMARK   3     4  2.4500 -  2.2200    1.00     2811   131  0.1326 0.1642        
REMARK   3     5  2.2200 -  2.0600    1.00     2786   155  0.1407 0.1505        
REMARK   3     6  2.0600 -  1.9400    1.00     2788   140  0.1384 0.1575        
REMARK   3     7  1.9400 -  1.8400    1.00     2775   143  0.1453 0.1746        
REMARK   3     8  1.8400 -  1.7600    1.00     2784   141  0.1507 0.1495        
REMARK   3     9  1.7600 -  1.7000    1.00     2803   131  0.1536 0.1556        
REMARK   3    10  1.7000 -  1.6400    1.00     2767   142  0.1512 0.1864        
REMARK   3    11  1.6400 -  1.5900    1.00     2754   136  0.1548 0.1601        
REMARK   3    12  1.5900 -  1.5400    1.00     2778   128  0.1627 0.1734        
REMARK   3    13  1.5400 -  1.5000    1.00     2765   154  0.1645 0.2228        
REMARK   3    14  1.5000 -  1.4600    1.00     2756   145  0.1688 0.1777        
REMARK   3    15  1.4600 -  1.4300    1.00     2745   126  0.1745 0.2426        
REMARK   3    16  1.4300 -  1.4000    0.99     2738   141  0.1818 0.1913        
REMARK   3    17  1.4000 -  1.3700    1.00     2757   139  0.1861 0.2261        
REMARK   3    18  1.3700 -  1.3500    0.99     2719   176  0.1914 0.2159        
REMARK   3    19  1.3500 -  1.3200    0.99     2721   142  0.1945 0.1999        
REMARK   3    20  1.3200 -  1.3000    0.99     2718   155  0.2005 0.2158        
REMARK   3    21  1.3000 -  1.2800    0.99     2714   148  0.2015 0.2063        
REMARK   3    22  1.2800 -  1.2600    0.98     2688   132  0.2008 0.2248        
REMARK   3    23  1.2600 -  1.2400    0.97     2671   125  0.2147 0.2229        
REMARK   3    24  1.2400 -  1.2200    0.96     2632   131  0.2154 0.2138        
REMARK   3    25  1.2200 -  1.2100    0.94     2618   138  0.2336 0.2446        
REMARK   3    26  1.2100 -  1.1900    0.94     2560   146  0.2407 0.2622        
REMARK   3    27  1.1900 -  1.1800    0.69     1882    98  0.2488 0.2504        
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)     : 0.101            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 16.669           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 12.51                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 20.86                          
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      :  0.011           1987                                  
REMARK   3   ANGLE     :  1.139           2694                                  
REMARK   3   CHIRALITY :  0.092            285                                  
REMARK   3   PLANARITY :  0.010            363                                  
REMARK   3   DIHEDRAL  : 14.284            714                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 9                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 10 THROUGH 28 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -27.7441  -3.9336  -6.2540              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0907 T22:   0.0910                                     
REMARK   3      T33:   0.0772 T12:   0.0152                                     
REMARK   3      T13:   0.0113 T23:  -0.0092                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.6972 L22:   2.5361                                     
REMARK   3      L33:   1.5475 L12:   1.1712                                     
REMARK   3      L13:  -0.0702 L23:   0.1553                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0081 S12:  -0.1170 S13:  -0.0444                       
REMARK   3      S21:   0.0732 S22:  -0.0107 S23:   0.1566                       
REMARK   3      S31:  -0.0117 S32:  -0.0190 S33:   0.0348                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 29 THROUGH 65 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -26.0130 -15.7428 -12.3032              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0740 T22:   0.0927                                     
REMARK   3      T33:   0.0872 T12:   0.0127                                     
REMARK   3      T13:   0.0098 T23:  -0.0040                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3323 L22:   3.4726                                     
REMARK   3      L33:   4.2965 L12:  -0.0402                                     
REMARK   3      L13:  -0.0842 L23:  -2.1056                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0205 S12:  -0.0955 S13:  -0.0780                       
REMARK   3      S21:   0.0712 S22:   0.0766 S23:   0.1271                       
REMARK   3      S31:   0.1017 S32:  -0.1105 S33:  -0.0631                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 66 THROUGH 102 )                  
REMARK   3    ORIGIN FOR THE GROUP (A): -20.5188  -1.6394  -9.8105              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0946 T22:   0.0668                                     
REMARK   3      T33:   0.0736 T12:   0.0177                                     
REMARK   3      T13:   0.0048 T23:  -0.0306                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5362 L22:   2.6471                                     
REMARK   3      L33:   4.3368 L12:   0.1559                                     
REMARK   3      L13:  -0.0304 L23:  -2.4218                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0085 S12:  -0.0184 S13:   0.0401                       
REMARK   3      S21:   0.0578 S22:  -0.0776 S23:  -0.0480                       
REMARK   3      S31:   0.0288 S32:   0.1352 S33:   0.0705                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 103 THROUGH 141 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -11.6361 -10.6808 -14.5533              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0849 T22:   0.0968                                     
REMARK   3      T33:   0.1077 T12:   0.0154                                     
REMARK   3      T13:  -0.0090 T23:  -0.0107                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4321 L22:   1.5969                                     
REMARK   3      L33:   1.6176 L12:  -0.2169                                     
REMARK   3      L13:  -0.6587 L23:  -0.0991                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0103 S12:  -0.0538 S13:   0.0690                       
REMARK   3      S21:  -0.0436 S22:   0.0078 S23:  -0.1448                       
REMARK   3      S31:  -0.0561 S32:   0.1195 S33:   0.0023                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 142 THROUGH 167 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -21.6872  -0.3868 -33.2764              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1818 T22:   0.2035                                     
REMARK   3      T33:   0.0968 T12:  -0.0123                                     
REMARK   3      T13:   0.0204 T23:   0.0191                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3057 L22:   7.0128                                     
REMARK   3      L33:   1.7289 L12:   2.2793                                     
REMARK   3      L13:   1.8681 L23:   2.2265                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1195 S12:   0.4222 S13:   0.0268                       
REMARK   3      S21:  -0.3337 S22:   0.1162 S23:  -0.1325                       
REMARK   3      S31:  -0.0667 S32:   0.2196 S33:   0.0007                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 168 THROUGH 182 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -27.9101  -9.8067 -27.6895              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0868 T22:   0.1033                                     
REMARK   3      T33:   0.0858 T12:  -0.0195                                     
REMARK   3      T13:   0.0091 T23:   0.0082                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.5981 L22:   8.5722                                     
REMARK   3      L33:   6.8824 L12:  -5.0558                                     
REMARK   3      L13:  -1.6872 L23:   5.8872                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0399 S12:   0.1187 S13:  -0.1075                       
REMARK   3      S21:  -0.2498 S22:  -0.0289 S23:  -0.0325                       
REMARK   3      S31:   0.0641 S32:  -0.0119 S33:   0.0571                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 183 THROUGH 221 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -10.0490  -8.5153 -18.8353              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1113 T22:   0.1363                                     
REMARK   3      T33:   0.1185 T12:   0.0070                                     
REMARK   3      T13:   0.0025 T23:  -0.0079                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7748 L22:   1.5996                                     
REMARK   3      L33:   0.0591 L12:  -0.5363                                     
REMARK   3      L13:  -0.0289 L23:  -0.1992                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0587 S12:  -0.0636 S13:   0.0679                       
REMARK   3      S21:   0.0164 S22:   0.0508 S23:  -0.2191                       
REMARK   3      S31:  -0.0175 S32:   0.0571 S33:   0.0079                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 222 THROUGH 242 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.3209 -20.0752 -21.4381              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1172 T22:   0.1026                                     
REMARK   3      T33:   0.1371 T12:   0.0295                                     
REMARK   3      T13:   0.0199 T23:  -0.0086                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.9531 L22:   1.1426                                     
REMARK   3      L33:   2.0900 L12:   0.6787                                     
REMARK   3      L13:   0.3606 L23:   0.2792                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0014 S12:   0.0264 S13:  -0.0561                       
REMARK   3      S21:  -0.0062 S22:   0.0501 S23:  -0.1615                       
REMARK   3      S31:   0.0860 S32:   0.1727 S33:  -0.0513                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 243 THROUGH 262 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -19.2639 -23.4094 -19.5801              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1442 T22:   0.0784                                     
REMARK   3      T33:   0.1045 T12:   0.0181                                     
REMARK   3      T13:   0.0031 T23:  -0.0283                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.7463 L22:   2.9189                                     
REMARK   3      L33:   7.2961 L12:   0.4977                                     
REMARK   3      L13:  -1.5391 L23:  -2.7887                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1579 S12:  -0.0055 S13:  -0.1344                       
REMARK   3      S21:  -0.0720 S22:   0.0785 S23:  -0.0183                       
REMARK   3      S31:   0.1845 S32:  -0.1468 S33:   0.0747                       
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 6T6H COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 18-OCT-19.                  
REMARK 100 THE DEPOSITION ID IS D_1292104924.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 06-FEB-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SLS                                
REMARK 200  BEAMLINE                       : X06DA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97794                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 2M-F               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XIA2                               
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 77123                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.170                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 51.260                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.7                               
REMARK 200  DATA REDUNDANCY                : 6.400                              
REMARK 200  R MERGE                    (I) : 0.03500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 21.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.17                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.20                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 93.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.63400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 2.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: AUTOSOL, PHASER                                       
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 33.68                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.85                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: MES, AMMONIUM SULFATE, VAPOR             
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 291K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 2                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -X,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-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 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  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        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       33.34150            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       40.06650            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       44.34950            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.34150            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       40.06650            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       44.34950            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.34150            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       40.06650            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       44.34950            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.34150            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       40.06650            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       44.34950            
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: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375 NH1  ARG A 199  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 401  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 533  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 550  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 567  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 637  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 638  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 652  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 712  LIES ON A SPECIAL POSITION.                          
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     HIS A   -16                                                      
REMARK 465     HIS A   -15                                                      
REMARK 465     HIS A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     HIS A   -11                                                      
REMARK 465     SER A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     GLY A    -8                                                      
REMARK 465     LEU A    -7                                                      
REMARK 465     VAL A    -6                                                      
REMARK 465     PRO A    -5                                                      
REMARK 465     ARG A    -4                                                      
REMARK 465     GLY A    -3                                                      
REMARK 465     SER A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     MET A     0                                                      
REMARK 465     VAL A     1                                                      
REMARK 465     ARG A     2                                                      
REMARK 465     ASP A     3                                                      
REMARK 465     GLY A     4                                                      
REMARK 465     ASN A     5                                                      
REMARK 465     GLY A     6                                                      
REMARK 465     THR A     7                                                      
REMARK 465     SER A     8                                                      
REMARK 465     ARG A     9                                                      
REMARK 465     GLU A   263                                                      
REMARK 465     GLY A   264                                                      
REMARK 465     GLY A   265                                                      
REMARK 465     HIS A   266                                                      
REMARK 465     GLY A   267                                                      
REMARK 465     THR A   268                                                      
REMARK 465     GLY A   269                                                      
REMARK 465     ASP A   270                                                      
REMARK 465     ALA A   271                                                      
REMARK 465     PRO A   272                                                      
REMARK 465     ALA A   273                                                      
REMARK 465     GLU A   274                                                      
REMARK 465     ALA A   275                                                      
REMARK 465     ARG A   276                                                      
REMARK 465     THR A   277                                                      
REMARK 465     THR A   278                                                      
REMARK 465     GLY A   279                                                      
REMARK 465     ASP A   280                                                      
REMARK 465     ALA A   281                                                      
REMARK 465     PRO A   282                                                      
REMARK 465     ALA A   283                                                      
REMARK 465     GLU A   284                                                      
REMARK 465     ALA A   285                                                      
REMARK 465     ARG A   286                                                      
REMARK 465     ALA A   287                                                      
REMARK 465     SER A   288                                                      
REMARK 465     GLY A   289                                                      
REMARK 465     THR A   290                                                      
REMARK 465     GLY A   291                                                      
REMARK 465     VAL A   292                                                      
REMARK 465     VAL A   293                                                      
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   O    HOH A   663     O    HOH A   688              1.87            
REMARK 500   O    HOH A   582     O    HOH A   653              1.89            
REMARK 500   O    HOH A   450     O    HOH A   630              1.90            
REMARK 500   O    HOH A   435     O    HOH A   476              1.91            
REMARK 500   O    HOH A   632     O    HOH A   665              1.94            
REMARK 500   O    HOH A   537     O    HOH A   622              1.95            
REMARK 500   O    HOH A   423     O    HOH A   527              1.96            
REMARK 500   O    HOH A   605     O    HOH A   654              2.03            
REMARK 500   O    HOH A   708     O    HOH A   716              2.06            
REMARK 500   O    HOH A   601     O    HOH A   635              2.07            
REMARK 500   O    HOH A   510     O    HOH A   563              2.11            
REMARK 500   O    HOH A   661     O    HOH A   702              2.13            
REMARK 500   N    ARG A    10     O    HOH A   402              2.14            
REMARK 500   O    HOH A   421     O    HOH A   671              2.16            
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   434     O    HOH A   446     4555     1.59            
REMARK 500   O    HOH A   413     O    HOH A   635     2455     1.94            
REMARK 500   O    HOH A   662     O    HOH A   673     8544     2.05            
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    ALA A  42       42.94    -95.72                                   
REMARK 500    VAL A  76      -74.23   -127.90                                   
REMARK 500    PHE A 109     -125.39     56.50                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 717        DISTANCE =  6.19 ANGSTROMS                       
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                              NA A 305  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 LEU A  37   O                                                      
REMARK 620 2 LEU A  65   O   104.9                                              
REMARK 620 N                    1                                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 304                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 305                  
DBREF  6T6H A    2   293  UNP    K4MHV9   K4MHV9_9ACTN     2    293             
SEQADV 6T6H HIS A  -16  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H HIS A  -15  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H HIS A  -14  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H HIS A  -13  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H HIS A  -12  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H HIS A  -11  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H SER A  -10  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H SER A   -9  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H GLY A   -8  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H LEU A   -7  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H VAL A   -6  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H PRO A   -5  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H ARG A   -4  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H GLY A   -3  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H SER A   -2  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H HIS A   -1  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H MET A    0  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6H VAL A    1  UNP  K4MHV9              EXPRESSION TAG                 
SEQRES   1 A  310  HIS HIS HIS HIS HIS HIS SER SER GLY LEU VAL PRO ARG          
SEQRES   2 A  310  GLY SER HIS MET VAL ARG ASP GLY ASN GLY THR SER ARG          
SEQRES   3 A  310  ARG ASP VAL PHE GLU VAL PHE SER ARG ASP GLY THR PRO          
SEQRES   4 A  310  ILE ARG GLY PHE SER ARG PRO GLY PRO GLY GLU THR VAL          
SEQRES   5 A  310  VAL LEU VAL HIS GLY VAL ALA MET ASP ARG ARG ILE TRP          
SEQRES   6 A  310  ALA GLU SER GLY PHE LEU ASP ALA LEU PRO ASP ALA HIS          
SEQRES   7 A  310  VAL LEU ALA LEU ASP LEU ARG GLY ARG GLY GLU SER GLY          
SEQRES   8 A  310  ARG VAL GLY THR ALA GLU GLY HIS ALA LEU ARG ARG TYR          
SEQRES   9 A  310  VAL GLU ASP VAL ARG ALA VAL LEU ASP ARG PHE GLY ARG          
SEQRES  10 A  310  ALA ARG TYR SER LEU PHE GLY THR PHE PHE GLY GLY ARG          
SEQRES  11 A  310  ILE ALA LEU GLN VAL ALA ALA VAL ASP THR ARG VAL ALA          
SEQRES  12 A  310  ARG ALA PHE SER PHE CYS ALA HIS ALA GLU GLN VAL GLU          
SEQRES  13 A  310  ILE PRO GLU ASP ALA VAL GLU GLU GLU ALA VAL ALA VAL          
SEQRES  14 A  310  GLU GLY PRO GLY GLY HIS ALA TYR LEU ARG ASP HIS PHE          
SEQRES  15 A  310  THR GLY ARG GLY ALA PRO PRO TRP MET VAL GLU ALA CYS          
SEQRES  16 A  310  ALA ARG VAL ASP PRO GLY GLU LEU GLY ALA ALA THR ARG          
SEQRES  17 A  310  GLY LEU LEU HIS GLY SER ASP ARG ARG THR GLU ARG GLY          
SEQRES  18 A  310  HIS PRO ASP GLN GLU LEU VAL LEU ILE THR ALA ASP GLY          
SEQRES  19 A  310  ASP ALA ASP LEU ALA PRO PHE HIS ALA GLY GLU ARG ARG          
SEQRES  20 A  310  LEU GLY ALA HIS LEU TRP LEU VAL ASP ALA PRO THR ARG          
SEQRES  21 A  310  ILE LYS ALA ALA GLY ARG LEU ALA GLU VAL GLY ARG ARG          
SEQRES  22 A  310  VAL ALA GLY VAL LEU ALA GLU GLY GLY HIS GLY THR GLY          
SEQRES  23 A  310  ASP ALA PRO ALA GLU ALA ARG THR THR GLY ASP ALA PRO          
SEQRES  24 A  310  ALA GLU ALA ARG ALA SER GLY THR GLY VAL VAL                  
HET    SO4  A 301       5                                                       
HET    SO4  A 302       5                                                       
HET    SO4  A 303       5                                                       
HET    SO4  A 304       5                                                       
HET     NA  A 305       1                                                       
HETNAM     SO4 SULFATE ION                                                      
HETNAM      NA SODIUM ION                                                       
FORMUL   2  SO4    4(O4 S 2-)                                                   
FORMUL   6   NA    NA 1+                                                        
FORMUL   7  HOH   *317(H2 O)                                                    
HELIX    1 AA1 ARG A   46  SER A   51  1                                   6    
HELIX    2 AA2 PHE A   53  LEU A   57  5                                   5    
HELIX    3 AA3 ALA A   79  HIS A   82  5                                   4    
HELIX    4 AA4 ALA A   83  GLY A   99  1                                  17    
HELIX    5 AA5 PHE A  109  ASP A  122  1                                  14    
HELIX    6 AA6 PRO A  141  GLY A  154  1                                  14    
HELIX    7 AA7 GLY A  156  ARG A  168  1                                  13    
HELIX    8 AA8 PRO A  171  CYS A  178  1                                   8    
HELIX    9 AA9 ALA A  179  VAL A  181  5                                   3    
HELIX   10 AB1 ASP A  182  LEU A  193  1                                  12    
HELIX   11 AB2 LEU A  221  GLY A  232  1                                  12    
HELIX   12 AB3 THR A  242  ALA A  247  1                                   6    
HELIX   13 AB4 ARG A  249  ALA A  262  1                                  14    
SHEET    1 AA1 8 ASP A  11  PHE A  16  0                                        
SHEET    2 AA1 8 PRO A  22  ARG A  28 -1  O  ILE A  23   N  VAL A  15           
SHEET    3 AA1 8 HIS A  61  LEU A  65 -1  O  VAL A  62   N  ARG A  28           
SHEET    4 AA1 8 THR A  34  VAL A  38  1  N  VAL A  35   O  LEU A  63           
SHEET    5 AA1 8 TYR A 103  THR A 108  1  O  PHE A 106   N  VAL A  36           
SHEET    6 AA1 8 VAL A 125  PHE A 131  1  O  PHE A 131   N  GLY A 107           
SHEET    7 AA1 8 GLU A 209  ALA A 215  1  O  VAL A 211   N  SER A 130           
SHEET    8 AA1 8 HIS A 234  VAL A 238  1  O  HIS A 234   N  LEU A 212           
LINK         O   LEU A  37                NA    NA A 305     1555   1555  2.73  
LINK         O   LEU A  65                NA    NA A 305     1555   1555  2.75  
SITE     1 AC1  5 ARG A  85  HIS A 195  ARG A 200  HOH A 588                    
SITE     2 AC1  5 HOH A 599                                                     
SITE     1 AC2  7 HIS A 195  ARG A 249  ARG A 255  HOH A 421                    
SITE     2 AC2  7 HOH A 443  HOH A 532  HOH A 564                               
SITE     1 AC3 10 ARG A  46  ARG A 180  ASP A 182  PRO A 183                    
SITE     2 AC3 10 GLY A 184  HOH A 479  HOH A 484  HOH A 487                    
SITE     3 AC3 10 HOH A 530  HOH A 569                                          
SITE     1 AC4  6 ARG A  18  ARG A  86  HOH A 405  HOH A 407                    
SITE     2 AC4  6 HOH A 428  HOH A 438                                          
SITE     1 AC5  5 LEU A  37  VAL A  38  HIS A  39  TRP A  48                    
SITE     2 AC5  5 LEU A  65                                                     
CRYST1   66.683   80.133   88.699  90.00  90.00  90.00 I 2 2 2       8          
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      0.014996  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012479  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011274        0.00000                         
TER    3814      ALA A 262                                                      
MASTER      565    0    5   13    8    0   11    6 2267    1   23   24          
END                                                                             

Send your questions or comments to :
Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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