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LongText Report for: 4MXD-pdb

Name Class
4MXD-pdb
HEADER    LYASE                                   26-SEP-13   4MXD              
TITLE     1.45 ANGSTRONM CRYSTAL STRUCTURE OF E.COLI 2-SUCCINYL-6-HYDROXY-2,4-  
TITLE    2 CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (MENH)                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE      
COMPND   3 SYNTHASE;                                                            
COMPND   4 CHAIN: A;                                                            
COMPND   5 SYNONYM: SHCHC SYNTHASE;                                             
COMPND   6 EC: 4.2.99.20;                                                       
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_TAXID: 83333;                                               
SOURCE   4 STRAIN: K12;                                                         
SOURCE   5 GENE: B2263, JW2258, MENH, YFBB;                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PETM                                      
KEYWDS    OPEN CONFORMATION, ALPHA/BETA HYDROLASE FOLD, 2-SUCCINYL-6-HYDROXY-2, 
KEYWDS   2 4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE, LYASE                       
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.SUN,S.YIN,Y.FENG,J.LI,J.ZHOU,C.LIU,G.ZHU,Z.GUO                      
REVDAT   1   23-APR-14 4MXD    0                                                
JRNL        AUTH   Y.SUN,S.YIN,Y.FENG,J.LI,J.ZHOU,C.LIU,G.ZHU,Z.GUO             
JRNL        TITL   MOLECULAR BASIS OF THE GENERAL BASE CATALYSIS OF AN          
JRNL        TITL 2 ALPHA/BETA-HYDROLASE CATALYTIC TRIAD                         
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.45 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.1_1168)                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.45                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.83                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 59422                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.155                           
REMARK   3   R VALUE            (WORKING SET) : 0.155                           
REMARK   3   FREE R VALUE                     : 0.168                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.340                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1983                            
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 41.8432 -  3.4945    0.99     4381   154  0.1503 0.1569        
REMARK   3     2  3.4945 -  2.7738    1.00     4257   143  0.1625 0.1719        
REMARK   3     3  2.7738 -  2.4232    1.00     4245   147  0.1592 0.2224        
REMARK   3     4  2.4232 -  2.2017    1.00     4182   145  0.1522 0.1586        
REMARK   3     5  2.2017 -  2.0439    1.00     4186   145  0.1491 0.1569        
REMARK   3     6  2.0439 -  1.9234    0.99     4138   146  0.1495 0.1405        
REMARK   3     7  1.9234 -  1.8271    0.99     4118   141  0.1513 0.1527        
REMARK   3     8  1.8271 -  1.7475    0.98     4077   141  0.1547 0.1797        
REMARK   3     9  1.7475 -  1.6802    0.98     4057   139  0.1514 0.1740        
REMARK   3    10  1.6802 -  1.6223    0.98     4081   138  0.1492 0.1771        
REMARK   3    11  1.6223 -  1.5715    0.97     3999   134  0.1518 0.1471        
REMARK   3    12  1.5715 -  1.5266    0.96     3956   139  0.1607 0.1498        
REMARK   3    13  1.5266 -  1.4864    0.94     3899   135  0.1748 0.2076        
REMARK   3    14  1.4864 -  1.4502    0.93     3863   136  0.1895 0.2031        
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)     : 0.100            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 15.330           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 14.47                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 22.99                          
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      :  0.006           2162                                  
REMARK   3   ANGLE     :  1.110           2947                                  
REMARK   3   CHIRALITY :  0.080            307                                  
REMARK   3   PLANARITY :  0.004            398                                  
REMARK   3   DIHEDRAL  : 15.062            781                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 20                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: (chain A and resid -2:3)                               
REMARK   3    ORIGIN FOR THE GROUP (A):  39.2323  18.3020  21.5319              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3289 T22:   0.3076                                     
REMARK   3      T33:   0.1809 T12:   0.0249                                     
REMARK   3      T13:   0.0088 T23:   0.0595                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7312 L22:   2.0313                                     
REMARK   3      L33:   4.1381 L12:   0.2029                                     
REMARK   3      L13:   1.6880 L23:  -0.6682                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3087 S12:  -0.5873 S13:  -0.2576                       
REMARK   3      S21:   0.4229 S22:  -0.0007 S23:  -0.5534                       
REMARK   3      S31:   0.2957 S32:   0.7924 S33:   0.2197                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: (chain A and resid 4:14)                               
REMARK   3    ORIGIN FOR THE GROUP (A):  22.5590  23.0520  12.4231              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2270 T22:   0.2505                                     
REMARK   3      T33:   0.1502 T12:  -0.0364                                     
REMARK   3      T13:   0.0337 T23:   0.0584                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3642 L22:   0.5854                                     
REMARK   3      L33:   3.3724 L12:  -0.7755                                     
REMARK   3      L13:   3.7356 L23:  -0.3599                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1431 S12:  -0.6602 S13:  -0.3486                       
REMARK   3      S21:   0.1717 S22:   0.0721 S23:   0.2099                       
REMARK   3      S31:   0.2910 S32:  -0.5258 S33:  -0.0942                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: (chain A and resid 15:49)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  29.6267  28.3148   7.8773              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1230 T22:   0.1207                                     
REMARK   3      T33:   0.0600 T12:   0.0027                                     
REMARK   3      T13:   0.0079 T23:   0.0108                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5168 L22:   0.5477                                     
REMARK   3      L33:   1.1800 L12:  -0.1594                                     
REMARK   3      L13:   0.9284 L23:  -0.0401                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0033 S12:  -0.1654 S13:   0.0097                       
REMARK   3      S21:   0.0882 S22:   0.0199 S23:   0.0212                       
REMARK   3      S31:   0.0541 S32:  -0.0613 S33:  -0.0247                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: (chain A and resid 50:56)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  41.8510  27.4839  17.0235              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1779 T22:   0.2015                                     
REMARK   3      T33:   0.0816 T12:   0.0222                                     
REMARK   3      T13:  -0.0245 T23:  -0.0030                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4863 L22:   3.6079                                     
REMARK   3      L33:   3.2298 L12:  -0.5062                                     
REMARK   3      L13:   2.1953 L23:  -2.5087                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0515 S12:  -0.1985 S13:  -0.2441                       
REMARK   3      S21:   0.1673 S22:  -0.1306 S23:  -0.2436                       
REMARK   3      S31:   0.4611 S32:   0.3832 S33:  -0.0184                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: (chain A and resid 57:74)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  40.9823  16.2327  11.5146              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2596 T22:   0.1540                                     
REMARK   3      T33:   0.0990 T12:   0.0633                                     
REMARK   3      T13:  -0.0387 T23:   0.0221                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.3153 L22:   2.1112                                     
REMARK   3      L33:   3.4815 L12:   1.7986                                     
REMARK   3      L13:  -2.1766 L23:  -0.8588                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0939 S12:  -0.1953 S13:  -0.3808                       
REMARK   3      S21:   0.0798 S22:   0.0383 S23:  -0.1677                       
REMARK   3      S31:   0.5169 S32:   0.2291 S33:   0.0013                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: (chain A and resid 75:82)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  26.8208  15.7698   7.9890              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3152 T22:   0.1722                                     
REMARK   3      T33:   0.1392 T12:  -0.0678                                     
REMARK   3      T13:  -0.0136 T23:   0.0604                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3642 L22:   0.1646                                     
REMARK   3      L33:   3.5480 L12:  -0.1804                                     
REMARK   3      L13:   0.0851 L23:  -0.5715                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0795 S12:  -0.1659 S13:  -0.2556                       
REMARK   3      S21:  -0.0707 S22:   0.0650 S23:   0.1064                       
REMARK   3      S31:   0.9153 S32:  -0.3003 S33:   0.0558                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: (chain A and resid 83:99)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  39.6877  21.6755   1.1630              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1367 T22:   0.1324                                     
REMARK   3      T33:   0.0576 T12:   0.0305                                     
REMARK   3      T13:  -0.0005 T23:   0.0134                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0553 L22:   2.1733                                     
REMARK   3      L33:   2.4679 L12:  -0.7091                                     
REMARK   3      L13:   0.2640 L23:   0.6815                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0614 S12:  -0.0267 S13:  -0.1466                       
REMARK   3      S21:  -0.0320 S22:   0.0114 S23:  -0.0096                       
REMARK   3      S31:   0.3061 S32:   0.2084 S33:  -0.0887                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: (chain A and resid 100:108)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  31.3482  17.1012   0.1322              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2624 T22:   0.1251                                     
REMARK   3      T33:   0.1665 T12:  -0.0246                                     
REMARK   3      T13:  -0.0192 T23:   0.0185                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.4048 L22:   4.1997                                     
REMARK   3      L33:   7.5668 L12:   0.7040                                     
REMARK   3      L13:  -0.9491 L23:  -5.6353                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0414 S12:  -0.1199 S13:  -0.6213                       
REMARK   3      S21:  -0.2476 S22:  -0.0358 S23:  -0.0150                       
REMARK   3      S31:   0.7483 S32:  -0.2889 S33:   0.0724                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: (chain A and resid 109:116)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  43.8976  26.2876  -6.0544              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1128 T22:   0.1885                                     
REMARK   3      T33:   0.0888 T12:   0.0070                                     
REMARK   3      T13:   0.0091 T23:  -0.0195                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2512 L22:   3.7177                                     
REMARK   3      L33:   2.2049 L12:  -1.7014                                     
REMARK   3      L13:   1.8663 L23:  -0.7461                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0077 S12:   0.2659 S13:  -0.0849                       
REMARK   3      S21:  -0.1125 S22:   0.0574 S23:  -0.2628                       
REMARK   3      S31:  -0.0244 S32:   0.4776 S33:  -0.1619                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: (chain A and resid 117:129)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  57.4145  27.9050  -2.8039              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2144 T22:   0.6730                                     
REMARK   3      T33:   0.3796 T12:  -0.0892                                     
REMARK   3      T13:   0.0304 T23:  -0.1682                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7477 L22:   4.4047                                     
REMARK   3      L33:   4.7777 L12:  -0.4235                                     
REMARK   3      L13:  -1.3792 L23:   4.3157                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2175 S12:   1.4165 S13:  -0.4205                       
REMARK   3      S21:  -0.4965 S22:   0.5845 S23:  -0.2203                       
REMARK   3      S31:  -0.1517 S32:   0.9331 S33:  -0.1520                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: (chain A and resid 130:143)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  54.6439  38.6689  10.7135              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2176 T22:   0.2657                                     
REMARK   3      T33:   0.1727 T12:  -0.0723                                     
REMARK   3      T13:  -0.0352 T23:  -0.0212                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.8191 L22:   4.8581                                     
REMARK   3      L33:   0.4428 L12:  -1.4368                                     
REMARK   3      L13:   0.4015 L23:   0.9717                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0168 S12:   0.1394 S13:   0.0025                       
REMARK   3      S21:   0.4264 S22:  -0.1661 S23:  -0.0395                       
REMARK   3      S31:  -0.3499 S32:   0.2499 S33:   0.0651                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: (chain A and resid 144:156)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  46.3606  42.9825   1.5361              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3484 T22:   0.4248                                     
REMARK   3      T33:   0.2952 T12:  -0.1004                                     
REMARK   3      T13:  -0.0303 T23:   0.0967                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5349 L22:   1.9198                                     
REMARK   3      L33:   3.6193 L12:  -0.1961                                     
REMARK   3      L13:   2.9080 L23:  -0.9669                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4025 S12:   1.0720 S13:   0.6803                       
REMARK   3      S21:  -0.5890 S22:   0.2710 S23:   0.2640                       
REMARK   3      S31:  -0.5233 S32:   0.4255 S33:   0.0648                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: (chain A and resid 157:176)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  42.3176  43.2831  10.1213              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3275 T22:   0.2263                                     
REMARK   3      T33:   0.2942 T12:  -0.0281                                     
REMARK   3      T13:  -0.0351 T23:   0.0049                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9104 L22:   2.8603                                     
REMARK   3      L33:   2.6609 L12:  -1.1241                                     
REMARK   3      L13:   0.1937 L23:   1.4621                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2154 S12:  -0.2096 S13:   0.7523                       
REMARK   3      S21:  -0.0507 S22:   0.1869 S23:  -0.1468                       
REMARK   3      S31:  -0.7477 S32:   0.0215 S33:   0.0081                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: (chain A and resid 177:193)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  49.5526  22.9658   1.4046              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1229 T22:   0.2606                                     
REMARK   3      T33:   0.1179 T12:   0.0494                                     
REMARK   3      T13:  -0.0031 T23:  -0.0228                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2926 L22:   1.5638                                     
REMARK   3      L33:   2.5927 L12:   0.5926                                     
REMARK   3      L13:   0.1995 L23:   1.3744                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0278 S12:   0.0744 S13:  -0.1164                       
REMARK   3      S21:   0.0719 S22:   0.2051 S23:  -0.2078                       
REMARK   3      S31:   0.1172 S32:   0.6240 S33:  -0.1838                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: (chain A and resid 194:201)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  36.8184  13.6594  -8.1835              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2280 T22:   0.1307                                     
REMARK   3      T33:   0.1080 T12:   0.0385                                     
REMARK   3      T13:  -0.0080 T23:  -0.0021                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3064 L22:   3.3591                                     
REMARK   3      L33:   4.7264 L12:  -0.7239                                     
REMARK   3      L13:  -2.9814 L23:   2.5804                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2202 S12:  -0.1388 S13:  -0.3561                       
REMARK   3      S21:   0.0009 S22:   0.1231 S23:   0.0940                       
REMARK   3      S31:   0.2619 S32:   0.1325 S33:  -0.0212                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: (chain A and resid 202:210)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  34.1636  31.5187  -9.4407              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1505 T22:   0.1321                                     
REMARK   3      T33:   0.0743 T12:   0.0200                                     
REMARK   3      T13:   0.0304 T23:   0.0136                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4357 L22:   6.2305                                     
REMARK   3      L33:   2.6863 L12:   0.0783                                     
REMARK   3      L13:  -1.1841 L23:   0.5306                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1033 S12:   0.1043 S13:   0.1513                       
REMARK   3      S21:  -0.2187 S22:  -0.0283 S23:  -0.0120                       
REMARK   3      S31:  -0.1530 S32:   0.1141 S33:  -0.0970                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: (chain A and resid 211:222)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  40.3992  28.2315 -12.6775              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1563 T22:   0.2007                                     
REMARK   3      T33:   0.0751 T12:   0.0155                                     
REMARK   3      T13:   0.0386 T23:  -0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0839 L22:   6.7112                                     
REMARK   3      L33:   2.9821 L12:  -0.1161                                     
REMARK   3      L13:  -0.4249 L23:   1.9464                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1056 S12:   0.1181 S13:   0.1026                       
REMARK   3      S21:  -0.1294 S22:   0.0003 S23:  -0.1597                       
REMARK   3      S31:  -0.0706 S32:   0.2134 S33:  -0.1215                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: (chain A and resid 223:229)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  30.0148  32.9808 -11.5326              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1674 T22:   0.1544                                     
REMARK   3      T33:   0.0719 T12:   0.0433                                     
REMARK   3      T13:   0.0039 T23:   0.0274                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1652 L22:   2.0198                                     
REMARK   3      L33:   3.3424 L12:   0.1869                                     
REMARK   3      L13:   0.1447 L23:   2.4364                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0607 S12:   0.2627 S13:   0.1404                       
REMARK   3      S21:  -0.4573 S22:  -0.0060 S23:   0.0585                       
REMARK   3      S31:  -0.1500 S32:  -0.0696 S33:  -0.0665                       
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    SELECTION: (chain A and resid 230:244)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  30.9699  37.1790  -2.8084              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0937 T22:   0.0961                                     
REMARK   3      T33:   0.0767 T12:   0.0082                                     
REMARK   3      T13:   0.0125 T23:   0.0197                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4195 L22:   1.8680                                     
REMARK   3      L33:   4.0425 L12:  -0.4194                                     
REMARK   3      L13:   0.2224 L23:   0.1113                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0551 S12:   0.0030 S13:   0.1604                       
REMARK   3      S21:  -0.0212 S22:  -0.1087 S23:  -0.2227                       
REMARK   3      S31:  -0.1554 S32:   0.2565 S33:   0.0350                       
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    SELECTION: (chain A and resid 245:252)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  21.2361  25.0849  -5.5777              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1547 T22:   0.1272                                     
REMARK   3      T33:   0.0920 T12:   0.0162                                     
REMARK   3      T13:  -0.0150 T23:  -0.0262                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.3300 L22:   3.1922                                     
REMARK   3      L33:   3.9174 L12:  -1.7268                                     
REMARK   3      L13:  -1.2844 L23:  -1.9045                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1399 S12:   0.1510 S13:  -0.3166                       
REMARK   3      S21:  -0.3216 S22:  -0.0861 S23:   0.1209                       
REMARK   3      S31:   0.3046 S32:  -0.0128 S33:   0.0046                       
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 4MXD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 09-OCT-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB082484.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-OCT-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 9.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRF                               
REMARK 200  BEAMLINE                       : BL17U                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97                               
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL                     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 60673                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.450                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY                : 10.800                             
REMARK 200  R MERGE                    (I) : 0.09100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.45                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.50                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 10.90                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.59200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 5.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASES                                                
REMARK 200 STARTING MODEL: 1R3D                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 59.38                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.03                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2M LI2SO4, 0.1M TRIS BUFFER (PH 9.0)   
REMARK 280  , 30% V/V GLYCEROL, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP,    
REMARK 280  TEMPERATURE 293K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+2/3                                           
REMARK 290       6555   -X,-X+Y,-Z+1/3                                          
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       37.52767            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       75.05533            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  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        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       75.05533            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       37.52767            
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 638  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 742  LIES ON A SPECIAL POSITION.                          
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   523     O    HOH A   749              1.86            
REMARK 500   O    HOH A   555     O    HOH A   736              1.96            
REMARK 500   O1   SO4 A   301     O    HOH A   736              2.04            
REMARK 500   O2   GOL A   305     O    HOH A   736              2.05            
REMARK 500   O3   SO4 A   301     O    HOH A   736              2.12            
REMARK 500   O    HOH A   698     O    HOH A   749              2.12            
REMARK 500   O    HOH A   740     O    HOH A   741              2.13            
REMARK 500   S    SO4 A   301     O    HOH A   736              2.13            
REMARK 500   OE2  GLU A   181     O    HOH A   593              2.17            
REMARK 500   O    HOH A   546     O    HOH A   743              2.17            
REMARK 500   OE2  GLU A   181     O    HOH A   606              2.18            
REMARK 500   O    HOH A   531     O    HOH A   731              2.19            
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    SER A  24      -12.36     77.87                                   
REMARK 500    SER A  86     -119.15     54.94                                   
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 SO4 A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG A 304                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 305                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PGE A 306                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4MYD   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4MYS   RELATED DB: PDB                                   
DBREF  4MXD A    1   252  UNP    P37355   MENH_ECOLI       1    252             
SEQADV 4MXD SER A   -2  UNP  P37355              EXPRESSION TAG                 
SEQADV 4MXD GLY A   -1  UNP  P37355              EXPRESSION TAG                 
SEQADV 4MXD SER A    0  UNP  P37355              EXPRESSION TAG                 
SEQRES   1 A  255  SER GLY SER MET ILE LEU HIS ALA GLN ALA LYS HIS GLY          
SEQRES   2 A  255  LYS PRO GLY LEU PRO TRP LEU VAL PHE LEU HIS GLY PHE          
SEQRES   3 A  255  SER GLY ASP CYS HIS GLU TRP GLN GLU VAL GLY GLU ALA          
SEQRES   4 A  255  PHE ALA ASP TYR SER ARG LEU TYR VAL ASP LEU PRO GLY          
SEQRES   5 A  255  HIS GLY GLY SER ALA ALA ILE SER VAL ASP GLY PHE ASP          
SEQRES   6 A  255  ASP VAL THR ASP LEU LEU ARG LYS THR LEU VAL SER TYR          
SEQRES   7 A  255  ASN ILE LEU ASP PHE TRP LEU VAL GLY TYR SER LEU GLY          
SEQRES   8 A  255  GLY ARG VAL ALA MET MET ALA ALA CYS GLN GLY LEU ALA          
SEQRES   9 A  255  GLY LEU CYS GLY VAL ILE VAL GLU GLY GLY HIS PRO GLY          
SEQRES  10 A  255  LEU GLN ASN ALA GLU GLN ARG ALA GLU ARG GLN ARG SER          
SEQRES  11 A  255  ASP ARG GLN TRP VAL GLN ARG PHE LEU THR GLU PRO LEU          
SEQRES  12 A  255  THR ALA VAL PHE ALA ASP TRP TYR GLN GLN PRO VAL PHE          
SEQRES  13 A  255  ALA SER LEU ASN ASP ASP GLN ARG ARG GLU LEU VAL ALA          
SEQRES  14 A  255  LEU ARG SER ASN ASN ASN GLY ALA THR LEU ALA ALA MET          
SEQRES  15 A  255  LEU GLU ALA THR SER LEU ALA VAL GLN PRO ASP LEU ARG          
SEQRES  16 A  255  ALA ASN LEU SER ALA ARG THR PHE ALA PHE TYR TYR LEU          
SEQRES  17 A  255  CYS GLY GLU ARG ASP SER LYS PHE ARG ALA LEU ALA ALA          
SEQRES  18 A  255  GLU LEU ALA ALA ASP CYS HIS VAL ILE PRO ARG ALA GLY          
SEQRES  19 A  255  HIS ASN ALA HIS ARG GLU ASN PRO ALA GLY VAL ILE ALA          
SEQRES  20 A  255  SER LEU ALA GLN ILE LEU ARG PHE                              
HET    SO4  A 301       5                                                       
HET    SO4  A 302       5                                                       
HET    SO4  A 303       5                                                       
HET    PEG  A 304       7                                                       
HET    GOL  A 305       6                                                       
HET    PGE  A 306      10                                                       
HETNAM     SO4 SULFATE ION                                                      
HETNAM     PEG DI(HYDROXYETHYL)ETHER                                            
HETNAM     GOL GLYCEROL                                                         
HETNAM     PGE TRIETHYLENE GLYCOL                                               
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  SO4    3(O4 S 2-)                                                   
FORMUL   5  PEG    C4 H10 O3                                                    
FORMUL   6  GOL    C3 H8 O3                                                     
FORMUL   7  PGE    C6 H14 O4                                                    
FORMUL   8  HOH   *349(H2 O)                                                    
HELIX    1   1 TRP A   30  GLU A   35  1                                   6    
HELIX    2   2 HIS A   50  ALA A   54  5                                   5    
HELIX    3   3 GLY A   60  TYR A   75  1                                  16    
HELIX    4   4 SER A   86  GLY A   99  1                                  14    
HELIX    5   5 ASN A  117  GLU A  138  1                                  22    
HELIX    6   6 PRO A  139  TYR A  148  1                                  10    
HELIX    7   7 GLN A  149  ALA A  154  5                                   6    
HELIX    8   8 ASN A  157  SER A  169  1                                  13    
HELIX    9   9 ASN A  172  THR A  183  1                                  12    
HELIX   10  10 SER A  184  GLN A  188  5                                   5    
HELIX   11  11 LEU A  191  ALA A  197  1                                   7    
HELIX   12  12 ASP A  210  LEU A  220  1                                  11    
HELIX   13  13 ASN A  233  ASN A  238  1                                   6    
HELIX   14  14 ASN A  238  ARG A  251  1                                  14    
SHEET    1   A 7 ALA A   5  LYS A   8  0                                        
SHEET    2   A 7 SER A  41  VAL A  45 -1  O  TYR A  44   N  GLN A   6           
SHEET    3   A 7 TRP A  16  LEU A  20  1  N  LEU A  17   O  LEU A  43           
SHEET    4   A 7 PHE A  80  TYR A  85  1  O  VAL A  83   N  LEU A  20           
SHEET    5   A 7 LEU A 103  GLU A 109  1  O  CYS A 104   N  PHE A  80           
SHEET    6   A 7 ALA A 201  GLY A 207  1  O  LEU A 205   N  VAL A 108           
SHEET    7   A 7 HIS A 225  ILE A 227  1  O  ILE A 227   N  CYS A 206           
SSBOND   1 CYS A  206    CYS A  224                          1555   1555  2.07  
SITE     1 AC1 11 TYR A 148  PHE A 153  LEU A 164  ARG A 168                    
SITE     2 AC1 11 ARG A 236  GOL A 305  HOH A 410  HOH A 443                    
SITE     3 AC1 11 HOH A 555  HOH A 599  HOH A 736                               
SITE     1 AC2  9 HIS A 112  ARG A 124  LYS A 212  PHE A 213                    
SITE     2 AC2  9 HOH A 433  HOH A 435  HOH A 587  HOH A 590                    
SITE     3 AC2  9 HOH A 664                                                     
SITE     1 AC3  5 MET A  94  CYS A  97  PRO A 189  ASN A 194                    
SITE     2 AC3  5 HOH A 678                                                     
SITE     1 AC4  6 GLU A  32  ARG A 229  HOH A 463  HOH A 655                    
SITE     2 AC4  6 HOH A 675  HOH A 702                                          
SITE     1 AC5 10 TYR A  85  SER A  86  VAL A 152  HIS A 232                    
SITE     2 AC5 10 SO4 A 301  HOH A 405  HOH A 410  HOH A 444                    
SITE     3 AC5 10 HOH A 555  HOH A 736                                          
SITE     1 AC6  8 GLU A 163  ARG A 236  HOH A 502  HOH A 537                    
SITE     2 AC6  8 HOH A 562  HOH A 695  HOH A 729  HOH A 738                    
CRYST1   72.163   72.163  112.583  90.00  90.00 120.00 P 31 2 1      6          
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      0.013858  0.008001  0.000000        0.00000                         
SCALE2      0.000000  0.016001  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008882        0.00000                         
TER    2070      PHE A 252                                                      
MASTER      590    0    6   14    7    0   15    6 2356    1   40   20          
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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