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LongText Report for: 1CIJ-pdb

Name Class
1CIJ-pdb
AUTHOR    I.S.RIDDER,H.J.ROZEBOOM,K.H.KALK,B.W.DIJKSTRA                         
REVDAT   1   29-SEP-99 1CIJ    0                                                
JRNL        AUTH   M.G.PIKKEMAAT,I.S.RIDDER,H.J.ROZEBOOM,K.H.KALK,              
JRNL        AUTH 2 B.W.DIJKSTRA,D.B.JANSSEN                                     
JRNL        TITL   CRYSTALLOGRAPHIC AND KINETIC EVIDENCE OF A                   
JRNL        TITL 2 COLLISION COMPLEX FORMED DURING HALIDE IMPORT IN             
JRNL        TITL 3 HALOALKANE DEHALOGENASE                                      
JRNL        REF    BIOCHEMISTRY                  V.  38 12052 1999              
JRNL        REFN   ASTM BICHAW  US ISSN 0006-2960                 0033          
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   K.H.VERSCHUEREN,F.SELJEE,H.J.ROZEBOOM,K.H.KALK,              
REMARK   1  AUTH 2 B.W.DIJKSTRA                                                 
REMARK   1  TITL   CRYSTALLOGRAPHIC ANALYSIS OF THE CATALYTIC                   
REMARK   1  TITL 2 MECHANISM OF HALOALKANE DEHALOGENASE                         
REMARK   1  REF    NATURE                        V. 363   693 1993              
REMARK   1  REFN   ASTM NATUAS  UK ISSN 0028-0836                 0006          
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   K.H.VERSCHUEREN,S.M.FRANKEN,H.J.ROZEBOOM,K.H.KALK,           
REMARK   1  AUTH 2 B.W.DIJKSTRA                                                 
REMARK   1  TITL   REFINED X-RAY STRUCTURES OF HALOALKANE                       
REMARK   1  TITL 2 DEHALOGENASE AT PH 6.2 AND PH 8.2 AND IMPLICATIONS           
REMARK   1  TITL 3 FOR THE REACTION MECHANISM                                   
REMARK   1  REF    J.MOL.BIOL.                   V. 232   856 1993              
REMARK   1  REFN   ASTM JMOBAK  UK ISSN 0022-2836                 0070          
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   S.M.FRANKEN,H.J.ROZEBOOM,K.H.KALK,B.W.DIJKSTRA               
REMARK   1  TITL   CRYSTAL STRUCTURE OF HALOALKANE DEHALOGENASE: AN             
REMARK   1  TITL 2 ENZYME TO DETOXIFY HALOGENATED ALKANES                       
REMARK   1  REF    EMBO J.                       V.  10  1297 1991              
REMARK   1  REFN   ASTM EMJODG  UK ISSN 0261-4189                 0897          
REMARK   1 REFERENCE 4                                                          
REMARK   1  AUTH   H.J.ROZEBOOM,J.KINGMA,D.B.JANSSEN,B.W.DIJKSTRA               
REMARK   1  TITL   CRYSTALLIZATION OF HALOALKANE DEHALOGENASE FROM              
REMARK   1  TITL 2 XANTHOBACTER AUTOTROPHICUS GJ10                              
REMARK   1  REF    J.MOL.BIOL.                   V. 200   611 1988              
REMARK   1  REFN   ASTM JMOBAK  UK ISSN 0022-2836                 0070          
REMARK   2                                                                      
REMARK   2 RESOLUTION. 2.30 ANGSTROMS.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.843                                         
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 100000.000                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0001                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 93.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 11923                          
REMARK   3                                                                      
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT, EXCEPT              
REMARK   3                                      LAST STEP IN WHICH              
REMARK   3                                      ALL DATA (WORK+TEST             
REMARK   3                                      SET) WERE USED                  
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM EXTENSION OF             
REMARK   3                                      SET USED FOR 1BE0               
REMARK   3                                      MODEL                           
REMARK   3   R VALUE            (WORKING SET) : 0.226                           
REMARK   3   FREE R VALUE                     : 0.272                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 7.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1000                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 8                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.30                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.40                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 90.90                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 1299                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3050                       
REMARK   3   BIN FREE R VALUE                    : 0.3630                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 8.80                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 125                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2478                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 3                                       
REMARK   3   SOLVENT ATOMS            : 160                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 19.50                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 16.20                          
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  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.300                           
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.009                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.60                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 24.20                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.20                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 2.83  ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 4.18  ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 4.10  ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 5.55  ; 2.500                
REMARK   3                                                                      
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PARHCSDX.PRO                                   
REMARK   3  PARAMETER FILE  2  : PARAM19.WAT                                    
REMARK   3  TOPOLOGY FILE  1   : TOPHCSDX.PRO                                   
REMARK   3  TOPOLOGY FILE  2   : TOPH19.SOL                                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE VALUES LISTED AS WORKING IN           
REMARK   3  REMARK 3 APPLY TO THE LAST CYCLE OF THE REFINEMENT IN               
REMARK   3  WHICH ALL DATA (WORK + FREE) WERE USED.                             
REMARK   4                                                                      
REMARK   4 1CIJ COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-APR-1999.                
REMARK 100 THE RCSB ID CODE IS RCSB000776.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 24-DEC-1997                        
REMARK 200  TEMPERATURE           (KELVIN) : 120.0                              
REMARK 200  PH                             : 5.80                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : NULL                               
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : FR 591                             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : GRAPHITE                           
REMARK 200  OPTICS                         : DOUBLE MIRRORS (MAC-XOS)           
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : DIP-2030H                          
REMARK 200  DETECTOR MANUFACTURER          : MACSCIENCE                         
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 12688                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 5.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.6                               
REMARK 200  DATA REDUNDANCY                : 2.700                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.10800                            
REMARK 200   FOR THE DATA SET  : 8.0000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.34                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.50                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.36300                            
REMARK 200   FOR SHELL         : 2.100                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: OTHER                        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: PDB ENTRY 1BE0                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 34.0                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.86                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 50 % AMMONIUM SULFATE 100 MM             
REMARK 280  MES BUFFER, PH 5.9                                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   1/2-X,1/2+Y,-Z                                          
REMARK 290       4555   1/2+X,1/2-Y,-Z                                          
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000       46.70350            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.98200            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       46.70350            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.98200            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 4*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991                                
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    VAL A   2   N   -  CA  -  C   ANGL. DEV. = -7.8 DEGREES           
REMARK 500    SER A  13   N   -  CA  -  C   ANGL. DEV. =  7.5 DEGREES           
REMARK 500    ASN A  14   N   -  CA  -  C   ANGL. DEV. =  6.5 DEGREES           
REMARK 500    ASN A  23   N   -  CA  -  C   ANGL. DEV. = -7.9 DEGREES           
REMARK 500    LEU A  28   N   -  CA  -  C   ANGL. DEV. = -7.7 DEGREES           
REMARK 500    LEU A  28   C   -  N   -  CA  ANGL. DEV. =  7.3 DEGREES           
REMARK 500    ASP A  40   N   -  CA  -  C   ANGL. DEV. = -8.4 DEGREES           
REMARK 500    PRO A  57   N   -  CA  -  C   ANGL. DEV. = -7.4 DEGREES           
REMARK 500    PRO A  57   C   -  N   -  CA  ANGL. DEV. =  6.6 DEGREES           
REMARK 500    ARG A  64   N   -  CA  -  C   ANGL. DEV. =  6.0 DEGREES           
REMARK 500    ARG A  76   N   -  CA  -  C   ANGL. DEV. = -5.9 DEGREES           
REMARK 500    ASP A  81   N   -  CA  -  C   ANGL. DEV. = -6.5 DEGREES           
REMARK 500    LYS A  90   N   -  CA  -  C   ANGL. DEV. =  5.7 DEGREES           
REMARK 500    THR A 119   N   -  CA  -  C   ANGL. DEV. = -7.4 DEGREES           
REMARK 500    VAL A 122   N   -  CA  -  C   ANGL. DEV. =  7.0 DEGREES           
REMARK 500    GLY A 126   N   -  CA  -  C   ANGL. DEV. = -5.8 DEGREES           
REMARK 500    LEU A 133   N   -  CA  -  C   ANGL. DEV. =  6.0 DEGREES           
REMARK 500    PRO A 134   N   -  CA  -  C   ANGL. DEV. =  5.7 DEGREES           
REMARK 500    PRO A 138   N   -  CA  -  C   ANGL. DEV. =  6.8 DEGREES           
REMARK 500    ILE A 145   N   -  CA  -  C   ANGL. DEV. = -6.6 DEGREES           
REMARK 500    MET A 147   N   -  CA  -  C   ANGL. DEV. = -7.1 DEGREES           
REMARK 500    ASN A 148   N   -  CA  -  C   ANGL. DEV. =  6.4 DEGREES           
REMARK 500    LEU A 151   CA  -  CB  -  CG  ANGL. DEV. = -6.4 DEGREES           
REMARK 500    VAL A 180   N   -  CA  -  C   ANGL. DEV. =  8.1 DEGREES           
REMARK 500    THR A 181   N   -  CA  -  C   ANGL. DEV. =  7.1 DEGREES           
REMARK 500    LEU A 187   CA  -  CB  -  CG  ANGL. DEV. = -6.9 DEGREES           
REMARK 500    ALA A 195   N   -  CA  -  C   ANGL. DEV. = -6.2 DEGREES           
REMARK 500    THR A 199   N   -  CA  -  C   ANGL. DEV. = -7.1 DEGREES           
REMARK 500    ALA A 208   N   -  CA  -  C   ANGL. DEV. =  6.6 DEGREES           
REMARK 500    THR A 213   N   -  CA  -  C   ANGL. DEV. =  6.4 DEGREES           
REMARK 500    GLN A 216   N   -  CA  -  C   ANGL. DEV. = 10.0 DEGREES           
REMARK 500    ASN A 246   N   -  CA  -  C   ANGL. DEV. =  7.4 DEGREES           
REMARK 500    ASP A 247   N   -  CA  -  C   ANGL. DEV. =  6.0 DEGREES           
REMARK 500    GLY A 257   N   -  CA  -  C   ANGL. DEV. = -7.3 DEGREES           
REMARK 500    MET A 258   CG  -  SD  -  CE  ANGL. DEV. =  8.9 DEGREES           
REMARK 500    LEU A 262   CA  -  CB  -  CG  ANGL. DEV. =  6.6 DEGREES           
REMARK 500    MET A 268   N   -  CA  -  C   ANGL. DEV. =  6.8 DEGREES           
REMARK 500    LEU A 282   N   -  CA  -  C   ANGL. DEV. = -7.7 DEGREES           
REMARK 500    ALA A 285   N   -  CA  -  C   ANGL. DEV. =  6.0 DEGREES           
REMARK 500    PHE A 294   N   -  CA  -  C   ANGL. DEV. = -9.4 DEGREES           
REMARK 500    GLY A 295   N   -  CA  -  C   ANGL. DEV. = 10.1 DEGREES           
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: BR1                                                 
REMARK 800 SITE_DESCRIPTION:                                                    
REMARK 800 PRIMARY BROMIDE BINDING SITE IN ACTIVE SITE CAVITY                   
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BR2                                                 
REMARK 800 SITE_DESCRIPTION:                                                    
REMARK 800 LOCATION OF COLLISION COMPLEX IN HALIDE IMPORT                       
REMARK 800                                                                      
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 DISCREPANCY AT 2 IS DUE TO EXPRESSION SYSTEM                         
DBREF  1CIJ A    1   310  SWS    P22643   HALO_XANAU       1    310             
SEQADV 1CIJ VAL A    2  SWS  P22643    ILE     2 CLONING ARTIFACT               
SEQRES   1 A  310  MET VAL ASN ALA ILE ARG THR PRO ASP GLN ARG PHE SER          
SEQRES   2 A  310  ASN LEU ASP GLN TYR PRO PHE SER PRO ASN TYR LEU ASP          
SEQRES   3 A  310  ASP LEU PRO GLY TYR PRO GLY LEU ARG ALA HIS TYR LEU          
SEQRES   4 A  310  ASP GLU GLY ASN SER ASP ALA GLU ASP VAL PHE LEU CYS          
SEQRES   5 A  310  LEU HIS GLY GLU PRO THR TRP SER TYR LEU TYR ARG LYS          
SEQRES   6 A  310  MET ILE PRO VAL PHE ALA GLU SER GLY ALA ARG VAL ILE          
SEQRES   7 A  310  ALA PRO ASP PHE PHE GLY PHE GLY LYS SER ASP LYS PRO          
SEQRES   8 A  310  VAL ASP GLU GLU ASP TYR THR PHE GLU PHE HIS ARG ASN          
SEQRES   9 A  310  PHE LEU LEU ALA LEU ILE GLU ARG LEU ASP LEU ARG ASN          
SEQRES  10 A  310  ILE THR LEU VAL VAL GLN ASP TRP GLY GLY PHE LEU GLY          
SEQRES  11 A  310  LEU THR LEU PRO MET ALA ASP PRO SER ARG PHE LYS ARG          
SEQRES  12 A  310  LEU ILE ILE MET ASN ALA CYS LEU MET THR ASP PRO VAL          
SEQRES  13 A  310  THR GLN PRO ALA PHE SER ALA PHE VAL THR GLN PRO ALA          
SEQRES  14 A  310  ASP GLY PHE THR ALA TRP LYS TYR ASP LEU VAL THR PRO          
SEQRES  15 A  310  SER ASP LEU ARG LEU ASP GLN PHE MET LYS ARG TRP ALA          
SEQRES  16 A  310  PRO THR LEU THR GLU ALA GLU ALA SER ALA TYR ALA ALA          
SEQRES  17 A  310  PRO PHE PRO ASP THR SER TYR GLN ALA GLY VAL ARG LYS          
SEQRES  18 A  310  PHE PRO LYS MET VAL ALA GLN ARG ASP GLN ALA CYS ILE          
SEQRES  19 A  310  ASP ILE SER THR GLU ALA ILE SER PHE TRP GLN ASN ASP          
SEQRES  20 A  310  TRP ASN GLY GLN THR PHE MET ALA ILE GLY MET LYS ASP          
SEQRES  21 A  310  LYS LEU LEU GLY PRO ASP VAL MET TYR PRO MET LYS ALA          
SEQRES  22 A  310  LEU ILE ASN GLY CYS PRO GLU PRO LEU GLU ILE ALA ASP          
SEQRES  23 A  310  ALA GLY HIS PHE VAL GLN GLU PHE GLY GLU GLN VAL ALA          
SEQRES  24 A  310  ARG GLU ALA LEU LYS HIS PHE ALA GLU THR GLU                  
HET     BR  A 401       1                                                       
HET     BR  A 402       1                                                       
HET     BR  A 403       1                                                       
HETNAM      BR BROMIDE ION                                                      
FORMUL   2   BR    3(BR1 1-)                                                    
FORMUL   5  HOH   *160(H2 O1)                                                   
HELIX    1   1 ASP A    9  PHE A   12  5                                   4    
HELIX    2   2 SER A   60  TYR A   63  5                                   4    
HELIX    3   3 ILE A   67  GLU A   72  1                                   6    
HELIX    4   4 GLU A   94  ASP A   96  5                                   3    
HELIX    5   5 PHE A   99  ARG A  112  1                                  14    
HELIX    6   6 ASP A  124  THR A  132  5                                   9    
HELIX    7   7 PRO A  134  ALA A  136  5                                   3    
HELIX    8   8 PRO A  138  ARG A  140  5                                   3    
HELIX    9   9 PRO A  159  PHE A  161  5                                   3    
HELIX   10  10 ALA A  163  THR A  166  1                                   4    
HELIX   11  11 PHE A  172  VAL A  180  1                                   9    
HELIX   12  12 LEU A  187  TRP A  194  1                                   8    
HELIX   13  13 GLU A  200  ALA A  207  1                                   8    
HELIX   14  14 THR A  213  TYR A  215  5                                   3    
HELIX   15  15 ALA A  217  ALA A  227  1                                  11    
HELIX   16  16 GLN A  231  ASN A  246  1                                  16    
HELIX   17  17 PRO A  265  LEU A  274  1                                  10    
HELIX   18  18 VAL A  291  ALA A  307  5                                  17    
SHEET    1   A 8 ASN A  23  ASP A  26  0                                        
SHEET    2   A 8 ARG A  35  GLU A  41 -1  N  TYR A  38   O  ASN A  23           
SHEET    3   A 8 ARG A  76  PRO A  80 -1  N  ALA A  79   O  LEU A  39           
SHEET    4   A 8 VAL A  49  CYS A  52  1  N  PHE A  50   O  ARG A  76           
SHEET    5   A 8 ILE A 118  VAL A 122  1  N  THR A 119   O  VAL A  49           
SHEET    6   A 8 PHE A 141  MET A 147  1  N  LYS A 142   O  ILE A 118           
SHEET    7   A 8 GLN A 251  GLY A 257  1  N  GLN A 251   O  LEU A 144           
SHEET    8   A 8 LEU A 282  ILE A 284  1  N  LEU A 282   O  ILE A 256           
CISPEP   1 GLU A   56    PRO A   57          0        -0.76                     
CISPEP   2 GLN A  167    PRO A  168          0        -0.16                     
SITE     1 BR1  2 TRP A 125  TRP A 175                                          
SITE     1 BR2  2 THR A 197  PHE A 294                                          
CRYST1   93.407   71.964   40.968  90.00  90.00  90.00 P 21 21 2     4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.010706  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013896  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.024409        0.00000                         

Send your questions or comments to :
Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
For technical information about these pages see:
ESTHER Home Page and ACEDB Home Page
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