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LongText Report for: 6t6x-pdb

Name Class
6t6x-pdb
HEADER    HYDROLASE                               20-OCT-19   6T6X              
TITLE     STRUCTURE OF THE BOTTROMYCIN EPIMERASE BOTH IN COMPLEX WITH SUBSTRATE 
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 6T6X    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.    1.25 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) : 1.25                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 44.77                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 65761                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.167                           
REMARK   3   R VALUE            (WORKING SET) : 0.166                           
REMARK   3   FREE R VALUE                     : 0.175                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.990                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 3282                            
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 44.7700 -  3.5500    0.94     2770   145  0.1691 0.1889        
REMARK   3     2  3.5500 -  2.8200    0.97     2730   145  0.1616 0.1475        
REMARK   3     3  2.8200 -  2.4600    0.97     2657   171  0.1576 0.1681        
REMARK   3     4  2.4600 -  2.2400    0.97     2693   151  0.1462 0.1340        
REMARK   3     5  2.2400 -  2.0800    0.99     2707   137  0.1454 0.1615        
REMARK   3     6  2.0800 -  1.9600    0.99     2755   138  0.1436 0.1548        
REMARK   3     7  1.9600 -  1.8600    0.99     2723   147  0.1549 0.1647        
REMARK   3     8  1.8600 -  1.7800    1.00     2747   149  0.1573 0.1606        
REMARK   3     9  1.7800 -  1.7100    0.98     2659   144  0.1678 0.1796        
REMARK   3    10  1.7100 -  1.6500    0.99     2731   152  0.1688 0.1897        
REMARK   3    11  1.6500 -  1.6000    1.00     2700   116  0.1673 0.1828        
REMARK   3    12  1.6000 -  1.5500    1.00     2765   125  0.1678 0.2058        
REMARK   3    13  1.5500 -  1.5100    1.00     2720   154  0.1710 0.1856        
REMARK   3    14  1.5100 -  1.4700    1.00     2731   151  0.1732 0.1709        
REMARK   3    15  1.4700 -  1.4400    1.00     2697   149  0.1799 0.2125        
REMARK   3    16  1.4400 -  1.4100    0.99     2703   128  0.1900 0.2108        
REMARK   3    17  1.4100 -  1.3800    1.00     2739   147  0.1895 0.2187        
REMARK   3    18  1.3800 -  1.3600    1.00     2696   141  0.1990 0.2288        
REMARK   3    19  1.3600 -  1.3300    1.00     2725   134  0.2036 0.2259        
REMARK   3    20  1.3300 -  1.3100    1.00     2720   121  0.2031 0.2046        
REMARK   3    21  1.3100 -  1.2900    1.00     2724   154  0.2009 0.1862        
REMARK   3    22  1.2900 -  1.2700    1.00     2682   142  0.2114 0.2101        
REMARK   3    23  1.2700 -  1.2500    1.00     2705   141  0.2115 0.2585        
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) : 17.264           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 9.71                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 15.29                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.008           2036                                  
REMARK   3   ANGLE     :  1.229           2763                                  
REMARK   3   CHIRALITY :  0.081            293                                  
REMARK   3   PLANARITY :  0.008            374                                  
REMARK   3   DIHEDRAL  : 15.230            726                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 7                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 10 THROUGH 65 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.5873 -11.3871 -34.6068              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0393 T22:   0.0617                                     
REMARK   3      T33:   0.0402 T12:  -0.0010                                     
REMARK   3      T13:   0.0020 T23:  -0.0012                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8391 L22:   1.8811                                     
REMARK   3      L33:   1.0837 L12:   0.1361                                     
REMARK   3      L13:  -0.0481 L23:  -0.0459                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0050 S12:   0.0833 S13:  -0.0587                       
REMARK   3      S21:  -0.0821 S22:   0.0288 S23:  -0.1160                       
REMARK   3      S31:   0.0732 S32:   0.0400 S33:  -0.0146                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 66 THROUGH 102 )                  
REMARK   3    ORIGIN FOR THE GROUP (A): -12.8437  -1.7277 -35.0092              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0507 T22:   0.0319                                     
REMARK   3      T33:   0.0327 T12:  -0.0107                                     
REMARK   3      T13:   0.0017 T23:   0.0333                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6322 L22:   1.7984                                     
REMARK   3      L33:   2.6228 L12:  -0.0856                                     
REMARK   3      L13:   0.0524 L23:   1.0224                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0161 S12:   0.0501 S13:   0.0946                       
REMARK   3      S21:  -0.0842 S22:  -0.0439 S23:   0.0408                       
REMARK   3      S31:   0.0336 S32:  -0.0836 S33:   0.0391                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 103 THROUGH 141 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -21.5445 -10.7368 -30.2327              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0324 T22:   0.0480                                     
REMARK   3      T33:   0.0570 T12:  -0.0144                                     
REMARK   3      T13:  -0.0006 T23:   0.0107                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5075 L22:   1.6931                                     
REMARK   3      L33:   0.9336 L12:   0.2678                                     
REMARK   3      L13:  -0.0996 L23:  -0.0494                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0156 S12:   0.0128 S13:   0.0890                       
REMARK   3      S21:   0.0597 S22:  -0.0030 S23:   0.1290                       
REMARK   3      S31:  -0.0215 S32:  -0.0584 S33:   0.0183                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 142 THROUGH 167 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -11.7045  -0.3289 -11.6700              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1303 T22:   0.1304                                     
REMARK   3      T33:   0.0774 T12:   0.0083                                     
REMARK   3      T13:   0.0150 T23:  -0.0123                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4041 L22:   3.7692                                     
REMARK   3      L33:   1.4584 L12:  -0.9718                                     
REMARK   3      L13:   0.5258 L23:  -0.7502                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0705 S12:  -0.2473 S13:   0.1060                       
REMARK   3      S21:   0.3336 S22:   0.0218 S23:   0.0418                       
REMARK   3      S31:  -0.0322 S32:  -0.1154 S33:   0.0392                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 168 THROUGH 182 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.1898  -9.0376 -17.2529              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0886 T22:   0.0871                                     
REMARK   3      T33:   0.0864 T12:   0.0046                                     
REMARK   3      T13:   0.0022 T23:  -0.0017                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9367 L22:   3.7911                                     
REMARK   3      L33:   1.3320 L12:   1.3201                                     
REMARK   3      L13:   0.2531 L23:  -1.1827                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0604 S12:  -0.0894 S13:  -0.0321                       
REMARK   3      S21:   0.2568 S22:  -0.0524 S23:   0.0211                       
REMARK   3      S31:  -0.0240 S32:  -0.0103 S33:  -0.0275                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 183 THROUGH 221 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -23.1717  -8.4506 -25.9977              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0584 T22:   0.0897                                     
REMARK   3      T33:   0.0716 T12:  -0.0056                                     
REMARK   3      T13:   0.0136 T23:   0.0031                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8811 L22:   1.3319                                     
REMARK   3      L33:   0.2969 L12:   0.4876                                     
REMARK   3      L13:   0.1908 L23:   0.2344                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0464 S12:   0.0195 S13:   0.0905                       
REMARK   3      S21:  -0.0050 S22:   0.0170 S23:   0.2029                       
REMARK   3      S31:  -0.0071 S32:  -0.0674 S33:   0.0430                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 222 THROUGH 262 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -20.8032 -21.4893 -24.0328              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0806 T22:   0.0477                                     
REMARK   3      T33:   0.0506 T12:  -0.0218                                     
REMARK   3      T13:   0.0106 T23:   0.0115                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8704 L22:   0.8278                                     
REMARK   3      L33:   1.0295 L12:  -0.1446                                     
REMARK   3      L13:  -0.3238 L23:   0.0378                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0295 S12:  -0.0499 S13:  -0.0598                       
REMARK   3      S21:   0.0682 S22:   0.0300 S23:   0.0791                       
REMARK   3      S31:   0.1204 S32:  -0.0478 S33:   0.0061                       
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 6T6X COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 21-OCT-19.                  
REMARK 100 THE DEPOSITION ID IS D_1292104925.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-OCT-19                          
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               : PETRA III, DESY                    
REMARK 200  BEAMLINE                       : P11                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.033200                           
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M-F               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 65761                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.250                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 44.770                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.2                               
REMARK 200  DATA REDUNDANCY                : 4.300                              
REMARK 200  R MERGE                    (I) : 0.07800                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 11.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.25                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.27                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.72500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 4.200                              
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: 6T6H                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 35.82                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.92                     
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       33.32750            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       40.14250            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       44.66850            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.32750            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       40.14250            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       44.66850            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.32750            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       40.14250            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       44.66850            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.32750            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       40.14250            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       44.66850            
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      HOH A 403  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 516  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 563  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 613  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 616  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 636  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  HH11  ARG A   100     O    HOH A   402              1.44            
REMARK 500   OE2  GLU A    80    HH21  ARG A    85              1.53            
REMARK 500   OD1  ASP A   163     O    HOH A   401              1.80            
REMARK 500   O    HOH A   560     O    HOH A   565              1.82            
REMARK 500   O    HOH A   414     O    HOH A   444              1.84            
REMARK 500   O    HOH A   615     O    HOH A   635              1.86            
REMARK 500   O    HOH A   646     O    HOH A   695              1.88            
REMARK 500   O    HOH A   472     O    HOH A   667              1.91            
REMARK 500   O    HOH A   435     O    HOH A   548              1.92            
REMARK 500   O    HOH A   682     O    HOH A   689              1.94            
REMARK 500   O    HOH A   426     O    HOH A   627              1.95            
REMARK 500   O    HOH A   541     O    HOH A   682              2.01            
REMARK 500   O    HOH A   429     O    HOH A   580              2.01            
REMARK 500   O    HOH A   507     O    HOH A   643              2.03            
REMARK 500   O    HOH A   414     O    HOH A   603              2.03            
REMARK 500   NH1  ARG A   100     O    HOH A   402              2.06            
REMARK 500   OE2  GLU A    80     NH2  ARG A    85              2.07            
REMARK 500   O    HOH A   497     O    HOH A   553              2.11            
REMARK 500   O    HOH A   410     O    HOH A   444              2.12            
REMARK 500   OD2  ASP A    44     O    HOH A   404              2.15            
REMARK 500   O    HOH A   404     O    HOH A   566              2.15            
REMARK 500   O    HOH A   431     O    HOH A   615              2.15            
REMARK 500   OD2  ASP A   220     O    HOH A   405              2.16            
REMARK 500   O    HOH A   431     O    HOH A   635              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   459     O    HOH A   459     3554     1.29            
REMARK 500   O    HOH A   473     O    HOH A   473     2555     1.30            
REMARK 500   O    HOH A   422     O    HOH A   565     2555     2.00            
REMARK 500   O    HOH A   521     O    HOH A   557     8444     2.06            
REMARK 500   O    HOH A   423     O    HOH A   459     4554     2.10            
REMARK 500   O    HOH A   404     O    HOH A   418     2555     2.11            
REMARK 500   O    HOH A   447     O    HOH A   635     2555     2.14            
REMARK 500   O    HOH A   534     O    HOH A   651     8544     2.15            
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       46.66    -95.72                                   
REMARK 500    VAL A  76      -69.74   -127.93                                   
REMARK 500    PHE A 109     -124.30     57.63                                   
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 MQW A 301                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 6T6H   RELATED DB: PDB                                   
REMARK 900 CONTAINS APO PROTEIN                                                 
DBREF  6T6X A    2   293  UNP    K4MHV9   K4MHV9_9ACTN     2    293             
SEQADV 6T6X HIS A  -16  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X HIS A  -15  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X HIS A  -14  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X HIS A  -13  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X HIS A  -12  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X HIS A  -11  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X SER A  -10  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X SER A   -9  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X GLY A   -8  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X LEU A   -7  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X VAL A   -6  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X PRO A   -5  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X ARG A   -4  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X GLY A   -3  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X SER A   -2  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X HIS A   -1  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X MET A    0  UNP  K4MHV9              EXPRESSION TAG                 
SEQADV 6T6X 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    MQW  A 301     108                                                       
HETNAM     MQW (4~{R})-2-[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-3-METHYL-2-           
HETNAM   2 MQW  [[(4~{Z},6~{S},9~{S},12~{S})-2,8,11-                            
HETNAM   3 MQW  TRIS(OXIDANYLIDENE)-6,9-DI(PROPAN-2-YL)-1,4,7,10-               
HETNAM   4 MQW  TETRAZABICYCLO[10.3.0]PENTADEC-4-EN-5-                          
HETNAM   5 MQW  YL]AMINO]BUTANOYL]AMINO]-3-PHENYL-PROPANOYL]AMINO]-3-           
HETNAM   6 MQW  OXIDANYL-3-OXIDANYLIDENE-PROPYL]-4,5-DIHYDRO-1,3-               
HETNAM   7 MQW  THIAZOLE-4-CARBOXYLIC ACID                                      
FORMUL   2  MQW    C38 H54 N8 O9 S                                              
FORMUL   3  HOH   *306(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  38           
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           
SITE     1 AC1 22 GLY A  40  VAL A  41  PHE A 109  PHE A 110                    
SITE     2 AC1 22 ARG A 113  CYS A 132  ALA A 133  HIS A 134                    
SITE     3 AC1 22 GLU A 148  HIS A 164  PHE A 165  MET A 174                    
SITE     4 AC1 22 THR A 190  LEU A 193  ARG A 243  HOH A 416                    
SITE     5 AC1 22 HOH A 421  HOH A 451  HOH A 471  HOH A 491                    
SITE     6 AC1 22 HOH A 519  HOH A 574                                          
CRYST1   66.655   80.285   89.337  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      0.015003  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012456  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011194        0.00000                         
TER    3822      ALA A 262                                                      
MASTER      507    0    1   13    8    0    6    6 2291    1  107   24          
END                                                                             

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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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