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LongText Report for: 6yuo-pdb

Name Class
6yuo-pdb
HEADER    TRANSFERASE                             27-APR-20   6YUO              
TITLE     CAPSULE O-ACETYLTRANSFERASE OF NEISSERIA MENINGITIDIS SEROGROUP A IN  
TITLE    2 COMPLEX WITH CAGED GADOLINIUM                                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SACC;                                                      
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS SEROGROUP A;             
SOURCE   3 ORGANISM_TAXID: 65699;                                               
SOURCE   4 GENE: SACC;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008                                      
KEYWDS    O-ACETYLTRANSFERASE, A/B HYDROLASE FOLD, SERINE TRANSFERASE,          
KEYWDS   2 CATALYTIC TRIAD, TRANSFERASE                                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.T.CRAMER,T.FIEBIG,R.FEDOROV,M.MUEHLENHOFF                           
REVDAT   1   19-AUG-20 6YUO    0                                                
JRNL        AUTH   T.FIEBIG,J.T.CRAMER,A.BETHE,P.BARUCH,U.CURTH,J.I.FUEHRING,   
JRNL        AUTH 2 F.F.R.BUETTNER,U.VOGEL,M.SCHUBERT,R.FEDOROV,M.MUEHLENHOFF    
JRNL        TITL   CAPSULE O-ACETYLTRANSFERASE OF NEISSERIA MENINGITIDIS        
JRNL        TITL 2 SEROGROUP A IN COMPLEX WITH POLYSACCHARIDE                   
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.18                                          
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.87                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 89.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 28548                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.184                           
REMARK   3   R VALUE            (WORKING SET) : 0.182                           
REMARK   3   FREE R VALUE                     : 0.219                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1427                            
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 19.8700 -  4.7200    0.91     2925   154  0.1792 0.2015        
REMARK   3     2  4.7200 -  3.7600    0.90     2780   147  0.1524 0.1806        
REMARK   3     3  3.7500 -  3.2800    0.88     2684   141  0.1777 0.2124        
REMARK   3     4  3.2800 -  2.9800    0.92     2763   145  0.1934 0.2313        
REMARK   3     5  2.9800 -  2.7700    0.90     2701   143  0.2030 0.2994        
REMARK   3     6  2.7700 -  2.6100    0.88     2655   139  0.2094 0.2432        
REMARK   3     7  2.6100 -  2.4800    0.91     2720   142  0.2013 0.2525        
REMARK   3     8  2.4800 -  2.3700    0.88     2639   139  0.2064 0.2449        
REMARK   3     9  2.3700 -  2.2800    0.87     2604   137  0.2238 0.2941        
REMARK   3    10  2.2800 -  2.2000    0.89     2650   140  0.2316 0.2908        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.200            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 22.334           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 52.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 55.05                          
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      :  0.003           3946                                  
REMARK   3   ANGLE     :  0.606           5337                                  
REMARK   3   CHIRALITY :  0.044            607                                  
REMARK   3   PLANARITY :  0.003            666                                  
REMARK   3   DIHEDRAL  : 15.556           1433                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 14                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 1 THROUGH 15 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  52.6908  38.4805  10.6976              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4849 T22:   0.7964                                     
REMARK   3      T33:   0.6627 T12:   0.1424                                     
REMARK   3      T13:   0.0648 T23:   0.0636                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.9288 L22:   8.1461                                     
REMARK   3      L33:   2.0085 L12:   0.4692                                     
REMARK   3      L13:   0.4012 L23:  -0.3496                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0122 S12:   1.2505 S13:   0.4316                       
REMARK   3      S21:   0.2380 S22:  -0.3684 S23:   0.9201                       
REMARK   3      S31:  -1.1121 S32:  -2.3686 S33:   0.3470                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 16 THROUGH 51 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  61.9450  33.5556   5.8519              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3142 T22:   0.3375                                     
REMARK   3      T33:   0.2573 T12:   0.0413                                     
REMARK   3      T13:  -0.0576 T23:  -0.0107                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0026 L22:   9.3894                                     
REMARK   3      L33:   7.2686 L12:   0.9747                                     
REMARK   3      L13:  -2.1856 L23:  -2.3375                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0049 S12:   0.1428 S13:   0.3982                       
REMARK   3      S21:  -0.1867 S22:   0.0388 S23:   0.1699                       
REMARK   3      S31:  -0.6607 S32:  -0.3922 S33:  -0.0594                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 52 THROUGH 65 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  55.9737  26.1281   2.7574              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3967 T22:   0.8129                                     
REMARK   3      T33:   0.5443 T12:   0.0013                                     
REMARK   3      T13:  -0.0546 T23:  -0.0028                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.0458 L22:   2.0500                                     
REMARK   3      L33:   8.7088 L12:   4.0387                                     
REMARK   3      L13:  -0.6031 L23:  -2.2224                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0164 S12:   1.4339 S13:   0.5053                       
REMARK   3      S21:  -0.3720 S22:   0.2740 S23:   1.0362                       
REMARK   3      S31:   0.0146 S32:  -1.6859 S33:  -0.4215                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 66 THROUGH 87 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  73.8542  40.1481   9.4355              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6119 T22:   0.3965                                     
REMARK   3      T33:   0.4621 T12:  -0.0579                                     
REMARK   3      T13:  -0.0428 T23:  -0.0512                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.5874 L22:   2.0916                                     
REMARK   3      L33:   2.1108 L12:  -2.6121                                     
REMARK   3      L13:   0.8441 L23:  -7.1750                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0290 S12:  -0.5562 S13:   0.9478                       
REMARK   3      S21:   0.8784 S22:  -0.0441 S23:  -0.0129                       
REMARK   3      S31:  -1.1573 S32:   0.5867 S33:   0.0573                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 88 THROUGH 148 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  70.5126  26.3090   8.6625              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3206 T22:   0.2548                                     
REMARK   3      T33:   0.2184 T12:   0.0119                                     
REMARK   3      T13:  -0.0288 T23:  -0.0170                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.6583 L22:   2.2049                                     
REMARK   3      L33:   5.0623 L12:   1.5996                                     
REMARK   3      L13:  -3.0454 L23:  -1.1277                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0160 S12:  -0.1202 S13:  -0.0490                       
REMARK   3      S21:   0.0390 S22:  -0.0140 S23:  -0.0113                       
REMARK   3      S31:  -0.0716 S32:  -0.1144 S33:   0.0067                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 149 THROUGH 172 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  84.7077  40.4933   7.7465              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6680 T22:   0.4193                                     
REMARK   3      T33:   0.5570 T12:  -0.1833                                     
REMARK   3      T13:  -0.0444 T23:  -0.0081                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.3911 L22:   2.0210                                     
REMARK   3      L33:   3.8649 L12:  -2.7258                                     
REMARK   3      L13:  -0.7145 L23:  -3.9709                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0237 S12:  -0.4337 S13:   0.9741                       
REMARK   3      S21:  -0.2271 S22:  -0.4478 S23:  -0.8526                       
REMARK   3      S31:  -0.4685 S32:   0.3755 S33:   0.2984                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 173 THROUGH 214 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  80.6443  20.6686   3.5259              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3227 T22:   0.3273                                     
REMARK   3      T33:   0.3575 T12:   0.0653                                     
REMARK   3      T13:   0.0313 T23:  -0.0017                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5141 L22:   5.0283                                     
REMARK   3      L33:   7.6059 L12:   1.4145                                     
REMARK   3      L13:  -0.4315 L23:  -0.2296                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0439 S12:   0.0888 S13:  -0.2589                       
REMARK   3      S21:   0.0884 S22:  -0.0494 S23:  -0.2978                       
REMARK   3      S31:   0.0518 S32:   0.4184 S33:   0.0698                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 215 THROUGH 229 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  76.3531  18.3453  -3.2293              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5074 T22:   0.3757                                     
REMARK   3      T33:   0.3235 T12:   0.1212                                     
REMARK   3      T13:   0.0195 T23:  -0.0886                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.3619 L22:   3.5405                                     
REMARK   3      L33:   6.0289 L12:  -2.1391                                     
REMARK   3      L13:   5.6479 L23:  -4.1211                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0949 S12:   0.4502 S13:  -0.4740                       
REMARK   3      S21:  -0.0928 S22:   0.4926 S23:  -0.1449                       
REMARK   3      S31:  -0.2143 S32:  -0.2884 S33:  -0.4826                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 230 THROUGH 246 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  64.4867  20.2891  -5.8205              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4247 T22:   0.5565                                     
REMARK   3      T33:   0.4253 T12:  -0.0312                                     
REMARK   3      T13:  -0.0503 T23:  -0.0795                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.3484 L22:   2.0528                                     
REMARK   3      L33:   7.1727 L12:   0.0579                                     
REMARK   3      L13:  -1.8677 L23:  -2.5897                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2543 S12:   0.5745 S13:  -0.5202                       
REMARK   3      S21:  -0.8057 S22:   0.0568 S23:   0.7046                       
REMARK   3      S31:   0.1857 S32:  -1.0804 S33:  -0.1709                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 1 THROUGH 47 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  61.0832  24.5438  33.9867              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3037 T22:   0.3234                                     
REMARK   3      T33:   0.2860 T12:  -0.0237                                     
REMARK   3      T13:   0.0209 T23:   0.0298                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2117 L22:   4.7069                                     
REMARK   3      L33:   5.0493 L12:   1.1381                                     
REMARK   3      L13:   0.8245 L23:   2.3173                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0601 S12:  -0.0913 S13:  -0.1328                       
REMARK   3      S21:   0.0094 S22:   0.0320 S23:   0.0288                       
REMARK   3      S31:   0.1438 S32:   0.0067 S33:  -0.1057                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 48 THROUGH 87 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  65.4023  29.7160  37.0020              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4028 T22:   0.3497                                     
REMARK   3      T33:   0.2465 T12:  -0.0284                                     
REMARK   3      T13:  -0.0088 T23:  -0.0431                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.2294 L22:   3.8271                                     
REMARK   3      L33:   3.1615 L12:  -0.3080                                     
REMARK   3      L13:   2.5815 L23:  -1.3185                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1623 S12:  -0.7901 S13:  -0.1893                       
REMARK   3      S21:   0.1803 S22:  -0.1249 S23:   0.0534                       
REMARK   3      S31:   0.0197 S32:  -0.1607 S33:   0.0115                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 88 THROUGH 114 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  58.6847  36.4385  29.4912              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4389 T22:   0.3453                                     
REMARK   3      T33:   0.3898 T12:   0.0463                                     
REMARK   3      T13:   0.0506 T23:  -0.0064                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.8892 L22:   4.1907                                     
REMARK   3      L33:   7.2744 L12:   1.8662                                     
REMARK   3      L13:   0.6750 L23:   3.6854                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0052 S12:  -0.0351 S13:   0.5054                       
REMARK   3      S21:  -0.0808 S22:  -0.0459 S23:   0.3757                       
REMARK   3      S31:  -0.4163 S32:  -0.6528 S33:   0.0481                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 115 THROUGH 214 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  71.9583  43.4373  39.8650              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4173 T22:   0.3692                                     
REMARK   3      T33:   0.3959 T12:  -0.0811                                     
REMARK   3      T13:   0.0067 T23:  -0.0747                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.1543 L22:   2.4936                                     
REMARK   3      L33:   2.8555 L12:  -1.3164                                     
REMARK   3      L13:   0.3882 L23:  -0.3865                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0392 S12:  -0.5852 S13:   0.7468                       
REMARK   3      S21:   0.3083 S22:  -0.1131 S23:  -0.3314                       
REMARK   3      S31:  -0.4884 S32:   0.1697 S33:   0.0704                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 215 THROUGH 244 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  58.1179  42.3774  47.8861              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5189 T22:   0.6248                                     
REMARK   3      T33:   0.5485 T12:   0.0679                                     
REMARK   3      T13:   0.0514 T23:  -0.1931                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.0964 L22:   2.4568                                     
REMARK   3      L33:   4.7279 L12:   0.6443                                     
REMARK   3      L13:   0.1298 L23:  -1.4568                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1192 S12:  -0.8532 S13:   0.5857                       
REMARK   3      S21:   0.5740 S22:   0.0600 S23:   0.1651                       
REMARK   3      S31:  -0.6031 S32:  -0.6585 S33:  -0.0256                       
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 6YUO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 27-APR-20.                  
REMARK 100 THE DEPOSITION ID IS D_1292108326.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 16-APR-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               : ESRF                               
REMARK 200  BEAMLINE                       : ID30B                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.71177                            
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          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28553                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 89.3                               
REMARK 200  DATA REDUNDANCY                : 24.50                              
REMARK 200  R MERGE                    (I) : 0.08600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 26.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.28                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 89.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 25.50                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.95200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 3.900                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: CRANK2                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.77                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.60                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NATIVE WILD TYPE CSAC CRYSTALLIZED IN    
REMARK 280  SITTING DROP SETUPS AT CONCENTRATIONS OF 18 MG/ML. FINE SCREENS     
REMARK 280  AROUND INITIAL SCREENING CONDITIONS RESULTED IN MANY ISOMORPHOUS    
REMARK 280  CRYSTALS. MOTHER LIQUOR CONTAINED 50 MM HEPES PH 7.0, 100 MM        
REMARK 280  HEPES PH 7.6, 100 MM NACL, 5 MM MGCL2, 1 MM EDTA, AND 31-42%        
REMARK 280  PEG200., VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 291.15K         
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+1/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -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       34.63500            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       66.46500            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       66.46500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       17.31750            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       66.46500            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       66.46500            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       51.95250            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       66.46500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       66.46500            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       17.31750            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       66.46500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       66.46500            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       51.95250            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       34.63500            
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: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   2  0.000000 -1.000000  0.000000      132.93000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000      132.93000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       34.63500            
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     THR A   159                                                      
REMARK 465     SER A   160                                                      
REMARK 465     LYS A   161                                                      
REMARK 465     ARG A   162                                                      
REMARK 465     PHE A   163                                                      
REMARK 465     ILE A   247                                                      
REMARK 465     LEU A   248                                                      
REMARK 465     GLU A   249                                                      
REMARK 465     HIS A   250                                                      
REMARK 465     HIS A   251                                                      
REMARK 465     HIS A   252                                                      
REMARK 465     HIS A   253                                                      
REMARK 465     HIS A   254                                                      
REMARK 465     HIS A   255                                                      
REMARK 465     GLN B   245                                                      
REMARK 465     ASN B   246                                                      
REMARK 465     ILE B   247                                                      
REMARK 465     LEU B   248                                                      
REMARK 465     GLU B   249                                                      
REMARK 465     HIS B   250                                                      
REMARK 465     HIS B   251                                                      
REMARK 465     HIS B   252                                                      
REMARK 465     HIS B   253                                                      
REMARK 465     HIS B   254                                                      
REMARK 465     HIS B   255                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A  31    CD   OE1  OE2                                       
REMARK 470     GLU A  72    CG   CD   OE1  OE2                                  
REMARK 470     GLU A  84    CD   OE1  OE2                                       
REMARK 470     GLN A 164    CG   CD   OE1  NE2                                  
REMARK 470     ASP A 165    CG   OD1  OD2                                       
REMARK 470     ILE A 166    CG1  CG2  CD1                                       
REMARK 470     LYS A 187    CG   CD   CE   NZ                                   
REMARK 470     GLU A 231    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 238    CG   CD   OE1  OE2                                  
REMARK 470     ASN A 246    CG   OD1  ND2                                       
REMARK 470     GLU B  31    CG   CD   OE1  OE2                                  
REMARK 470     GLU B  72    CG   CD   OE1  OE2                                  
REMARK 470     GLU B  84    OE1  OE2                                            
REMARK 470     LYS B 196    CG   CD   CE   NZ                                   
REMARK 470     LYS B 220    CD   CE   NZ                                        
REMARK 470     GLU B 238    CG   CD   OE1  OE2                                  
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    GLU A  31      -62.62     71.12                                   
REMARK 500    ASP A  74       77.32   -151.48                                   
REMARK 500    SER A 114     -122.57     54.33                                   
REMARK 500    SER A 149      107.77   -162.55                                   
REMARK 500    GLU B  31      -57.68     72.63                                   
REMARK 500    ASP B  74       73.77   -156.41                                   
REMARK 500    SER B 114     -114.70     55.12                                   
REMARK 500    ASP B 198       79.54   -107.13                                   
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 CL A 301                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CL B 302                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue PEG B 303                 
DBREF  6YUO A    1   247  UNP    O68216   O68216_NEIMD     1    247             
DBREF  6YUO B    1   247  UNP    O68216   O68216_NEIMD     1    247             
SEQADV 6YUO LEU A  248  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO GLU A  249  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS A  250  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS A  251  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS A  252  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS A  253  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS A  254  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS A  255  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO LEU B  248  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO GLU B  249  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS B  250  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS B  251  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS B  252  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS B  253  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS B  254  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUO HIS B  255  UNP  O68216              EXPRESSION TAG                 
SEQRES   1 A  255  MET LEU SER ASN LEU LYS THR GLY ASN ASN ILE LEU GLY          
SEQRES   2 A  255  LEU PRO GLU PHE GLU LEU ASN GLY CYS ARG PHE LEU TYR          
SEQRES   3 A  255  LYS LYS GLY ILE GLU LYS THR ILE ILE THR PHE SER ALA          
SEQRES   4 A  255  PHE PRO PRO LYS ASP ILE ALA GLN LYS TYR ASN TYR ILE          
SEQRES   5 A  255  LYS ASP PHE LEU SER SER ASN TYR THR PHE LEU ALA PHE          
SEQRES   6 A  255  LEU ASP THR LYS TYR PRO GLU ASP ASP ALA ARG GLY THR          
SEQRES   7 A  255  TYR TYR ILE THR ASN GLU LEU ASP ASN GLY TYR LEU GLN          
SEQRES   8 A  255  THR ILE HIS CYS ILE ILE GLN LEU LEU SER ASN THR ASN          
SEQRES   9 A  255  GLN GLU ASP THR TYR LEU LEU GLY SER SER LYS GLY GLY          
SEQRES  10 A  255  VAL GLY ALA LEU LEU LEU GLY LEU THR TYR ASN TYR PRO          
SEQRES  11 A  255  ASN ILE ILE ILE ASN ALA PRO GLN ALA LYS LEU ALA ASP          
SEQRES  12 A  255  TYR ILE LYS THR ARG SER LYS THR ILE LEU SER TYR MET          
SEQRES  13 A  255  LEU GLY THR SER LYS ARG PHE GLN ASP ILE ASN TYR ASP          
SEQRES  14 A  255  TYR ILE ASN ASP PHE LEU LEU SER LYS ILE LYS THR CYS          
SEQRES  15 A  255  ASP SER SER LEU LYS TRP ASN ILE HIS ILE THR CYS GLY          
SEQRES  16 A  255  LYS ASP ASP SER TYR HIS LEU ASN GLU LEU GLU ILE LEU          
SEQRES  17 A  255  LYS ASN GLU PHE ASN ILE LYS ALA ILE THR ILE LYS THR          
SEQRES  18 A  255  LYS LEU ILE SER GLY GLY HIS ASP ASN GLU ALA ILE ALA          
SEQRES  19 A  255  HIS TYR ARG GLU TYR PHE LYS THR ILE ILE GLN ASN ILE          
SEQRES  20 A  255  LEU GLU HIS HIS HIS HIS HIS HIS                              
SEQRES   1 B  255  MET LEU SER ASN LEU LYS THR GLY ASN ASN ILE LEU GLY          
SEQRES   2 B  255  LEU PRO GLU PHE GLU LEU ASN GLY CYS ARG PHE LEU TYR          
SEQRES   3 B  255  LYS LYS GLY ILE GLU LYS THR ILE ILE THR PHE SER ALA          
SEQRES   4 B  255  PHE PRO PRO LYS ASP ILE ALA GLN LYS TYR ASN TYR ILE          
SEQRES   5 B  255  LYS ASP PHE LEU SER SER ASN TYR THR PHE LEU ALA PHE          
SEQRES   6 B  255  LEU ASP THR LYS TYR PRO GLU ASP ASP ALA ARG GLY THR          
SEQRES   7 B  255  TYR TYR ILE THR ASN GLU LEU ASP ASN GLY TYR LEU GLN          
SEQRES   8 B  255  THR ILE HIS CYS ILE ILE GLN LEU LEU SER ASN THR ASN          
SEQRES   9 B  255  GLN GLU ASP THR TYR LEU LEU GLY SER SER LYS GLY GLY          
SEQRES  10 B  255  VAL GLY ALA LEU LEU LEU GLY LEU THR TYR ASN TYR PRO          
SEQRES  11 B  255  ASN ILE ILE ILE ASN ALA PRO GLN ALA LYS LEU ALA ASP          
SEQRES  12 B  255  TYR ILE LYS THR ARG SER LYS THR ILE LEU SER TYR MET          
SEQRES  13 B  255  LEU GLY THR SER LYS ARG PHE GLN ASP ILE ASN TYR ASP          
SEQRES  14 B  255  TYR ILE ASN ASP PHE LEU LEU SER LYS ILE LYS THR CYS          
SEQRES  15 B  255  ASP SER SER LEU LYS TRP ASN ILE HIS ILE THR CYS GLY          
SEQRES  16 B  255  LYS ASP ASP SER TYR HIS LEU ASN GLU LEU GLU ILE LEU          
SEQRES  17 B  255  LYS ASN GLU PHE ASN ILE LYS ALA ILE THR ILE LYS THR          
SEQRES  18 B  255  LYS LEU ILE SER GLY GLY HIS ASP ASN GLU ALA ILE ALA          
SEQRES  19 B  255  HIS TYR ARG GLU TYR PHE LYS THR ILE ILE GLN ASN ILE          
SEQRES  20 B  255  LEU GLU HIS HIS HIS HIS HIS HIS                              
HET     CL  A 301       1                                                       
HET    EDO  A 302       4                                                       
HET    GD3  B 301       1                                                       
HET     CL  B 302       1                                                       
HET    PEG  B 303       7                                                       
HET    GD3  B 304       1                                                       
HETNAM      CL CHLORIDE ION                                                     
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETNAM     GD3 GADOLINIUM ION                                                   
HETNAM     PEG DI(HYDROXYETHYL)ETHER                                            
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   3   CL    2(CL 1-)                                                     
FORMUL   4  EDO    C2 H6 O2                                                     
FORMUL   5  GD3    2(GD 3+)                                                     
FORMUL   7  PEG    C4 H10 O3                                                    
FORMUL   9  HOH   *80(H2 O)                                                     
HELIX    1 AA1 MET A    1  ASN A    4  5                                   4    
HELIX    2 AA2 TYR A   51  LEU A   56  1                                   6    
HELIX    3 AA3 PRO A   71  ALA A   75  5                                   5    
HELIX    4 AA4 ASN A   87  SER A  101  1                                  15    
HELIX    5 AA5 ASN A  104  GLU A  106  5                                   3    
HELIX    6 AA6 SER A  114  ASN A  128  1                                  15    
HELIX    7 AA7 LYS A  140  SER A  149  1                                  10    
HELIX    8 AA8 SER A  149  GLY A  158  1                                  10    
HELIX    9 AA9 ASP A  165  ASP A  173  1                                   9    
HELIX   10 AB1 ASP A  173  CYS A  182  1                                  10    
HELIX   11 AB2 ASP A  198  LYS A  215  1                                  18    
HELIX   12 AB3 ASP A  229  ASN A  246  1                                  18    
HELIX   13 AB4 MET B    1  ASN B    4  5                                   4    
HELIX   14 AB5 ILE B   52  SER B   57  1                                   6    
HELIX   15 AB6 PRO B   71  ALA B   75  5                                   5    
HELIX   16 AB7 ASN B   87  SER B  101  1                                  15    
HELIX   17 AB8 ASN B  104  GLU B  106  5                                   3    
HELIX   18 AB9 SER B  114  ASN B  128  1                                  15    
HELIX   19 AC1 LYS B  140  SER B  149  1                                  10    
HELIX   20 AC2 SER B  149  GLY B  158  1                                  10    
HELIX   21 AC3 PHE B  163  ASP B  173  1                                  11    
HELIX   22 AC4 ASP B  173  CYS B  182  1                                  10    
HELIX   23 AC5 ASP B  198  LYS B  215  1                                  18    
HELIX   24 AC6 ASP B  229  ILE B  244  1                                  16    
SHEET    1 AA1 9 LYS A   6  ILE A  11  0                                        
SHEET    2 AA1 9 LEU A  14  LEU A  19 -1  O  LEU A  14   N  ILE A  11           
SHEET    3 AA1 9 CYS A  22  LYS A  27 -1  O  PHE A  24   N  PHE A  17           
SHEET    4 AA1 9 TYR A  60  PHE A  65 -1  O  PHE A  62   N  LYS A  27           
SHEET    5 AA1 9 ILE A  30  PHE A  37  1  N  ILE A  34   O  THR A  61           
SHEET    6 AA1 9 THR A 108  SER A 113  1  O  LEU A 111   N  ILE A  35           
SHEET    7 AA1 9 ASN A 131  ASN A 135  1  O  ILE A 133   N  LEU A 110           
SHEET    8 AA1 9 ASN A 189  GLY A 195  1  O  HIS A 191   N  ILE A 132           
SHEET    9 AA1 9 LYS A 220  ILE A 224  1  O  LYS A 220   N  ILE A 190           
SHEET    1 AA2 9 LYS B   6  ILE B  11  0                                        
SHEET    2 AA2 9 LEU B  14  LEU B  19 -1  O  LEU B  14   N  ILE B  11           
SHEET    3 AA2 9 CYS B  22  LYS B  27 -1  O  PHE B  24   N  PHE B  17           
SHEET    4 AA2 9 THR B  61  PHE B  65 -1  O  PHE B  62   N  LYS B  27           
SHEET    5 AA2 9 THR B  33  PHE B  37  1  N  ILE B  34   O  THR B  61           
SHEET    6 AA2 9 THR B 108  SER B 113  1  O  LEU B 111   N  ILE B  35           
SHEET    7 AA2 9 ASN B 131  ASN B 135  1  O  ILE B 133   N  LEU B 110           
SHEET    8 AA2 9 ASN B 189  GLY B 195  1  O  HIS B 191   N  ILE B 132           
SHEET    9 AA2 9 LYS B 220  ILE B 224  1  O  ILE B 224   N  CYS B 194           
CISPEP   1 TYR A   70    PRO A   71          0        -0.32                     
CISPEP   2 TYR B   70    PRO B   71          0        -0.35                     
SITE     1 AC1  4 PHE A  40  SER A 114  LYS A 115  ARG A 148                    
SITE     1 AC2  2 LYS A 222  TYR A 239                                          
SITE     1 AC3  4 PHE B  40  SER B 114  LYS B 115  ARG B 148                    
SITE     1 AC4  4 ASN B  83  TYR B 155  MET B 156  GLY B 158                    
CRYST1  132.930  132.930   69.270  90.00  90.00  90.00 P 41 21 2    16          
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      0.007523  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007523  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014436        0.00000                         
TER    1909      ASN A 246                                                      
TER    3859      ILE B 244                                                      
MASTER      526    0    6   24   18    0    4    6 3952    2   11   40          
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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