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LongText Report for: 1EX9-pdb

Name Class
1EX9-pdb
HEADER    HYDROLASE                               02-MAY-00   1EX9              
TITLE     CRYSTAL STRUCTURE OF THE PSEUDOMONAS AERUGINOSA LIPASE                
TITLE    2 COMPLEXED WITH RC-(RP,SP)-1,2-DIOCTYLCARBAMOYL-GLYCERO-3-O-          
TITLE    3 OCTYLPHOSPHONATE                                                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: LACTONIZING LIPASE;                                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: TRIACYL-GLYCEROL LIPASE;                                    
COMPND   5 EC: 3.1.1.3;                                                         
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;                         
SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
SOURCE   4 EXPRESSION_SYSTEM: PSEUDOMONAS SP;                                   
SOURCE   5 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
SOURCE   6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   7 EXPRESSION_SYSTEM_PLASMID: PEL11                                     
KEYWDS    LIPASE, ALPHA-BETA HYDROLASE FOLD, PSEUDOMONAS, PHOSPHONATE           
KEYWDS   2 INHIBITOR                                                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.NARDINI,D.A.LANG,K.LIEBETON,K.-E.JAEGER,B.W.DIJKSTRA                
REVDAT   1   18-OCT-00 1EX9    0                                                
JRNL        AUTH   M.NARDINI,D.A.LANG,K.LIEBETON,K.-E.JAEGER,                   
JRNL        AUTH 2 B.W.DIJKSTRA                                                 
JRNL        TITL   CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA LIPASE           
JRNL        TITL 2 IN THE OPEN CONFORMATION. THE PROTOTYPE FOR FAMILY           
JRNL        TITL 3 I.1 OF BACTERIAL LIPASES                                     
JRNL        REF    J.BIOL.CHEM.                  V. 275 31219 2000              
JRNL        REFN   ASTM JBCHA3  US ISSN 0021-9258                               
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. 2.54 ANGSTROMS.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.54                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 28.55                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   OUTLIER CUTOFF HIGH (RMS(ABS(F))) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 98.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 34304                          
REMARK   3                                                                      
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.195                           
REMARK   3   FREE R VALUE                     : 0.245                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 413                             
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           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
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            : 2125                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 39                                      
REMARK   3   SOLVENT ATOMS            : 112                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 0.00                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
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) : NULL                            
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) : 0.012                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.53                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
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  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1EX9 COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-MAY-2000.                
REMARK 100 THE RCSB ID CODE IS RCSB010989.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 29-JUL-1998                        
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 5.60                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : EMBL/DESY, HAMBURG                 
REMARK 200  BEAMLINE                       : BW7B                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : TRUNCATE                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 8772                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.540                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 28.550                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.3                               
REMARK 200  DATA REDUNDANCY                : 3.900                              
REMARK 200  R MERGE                    (I) : 0.11900                            
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) : 2.54                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 28.55                    
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.33600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR                    
REMARK 200  REPLACEMENT                                                         
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 44.0                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.20                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: MPD, CALCIUM CHLORIDE, CITRATE           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   1/2-X,-Y,1/2+Z                                          
REMARK 290       3555   -X,1/2+Y,1/2-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       22.73500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       55.01700            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       25.48150            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       55.01700            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.73500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       25.48150            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT             
REMARK 300 WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR                     
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).                
REMARK 350                                                                      
REMARK 350 GENERATING THE BIOMOLECULE                                           
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 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 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  M RES CSSEQI        PSI       PHI                                   
REMARK 500    SER A  82       57.50   -111.75                                   
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED            
REMARK 525 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE                 
REMARK 525 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL                 
REMARK 525 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE          
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525  0 HOH   427        DISTANCE =  6.57 ANGSTROMS                       
REMARK 525  0 HOH   443        DISTANCE =  7.24 ANGSTROMS                       
REMARK 525  0 HOH   467        DISTANCE =  5.04 ANGSTROMS                       
REMARK 525  0 HOH   475        DISTANCE =  5.32 ANGSTROMS                       
REMARK 525  0 HOH   508        DISTANCE =  6.97 ANGSTROMS                       
DBREF  1EX9 A    1   285  SWS    P26876   LIP_PSEAE       27    311             
SEQRES   1 A  285  SER THR TYR THR GLN THR LYS TYR PRO ILE VAL LEU ALA          
SEQRES   2 A  285  HIS GLY MET LEU GLY PHE ASP ASN ILE LEU GLY VAL ASP          
SEQRES   3 A  285  TYR TRP PHE GLY ILE PRO SER ALA LEU ARG ARG ASP GLY          
SEQRES   4 A  285  ALA GLN VAL TYR VAL THR GLU VAL SER GLN LEU ASP THR          
SEQRES   5 A  285  SER GLU VAL ARG GLY GLU GLN LEU LEU GLN GLN VAL GLU          
SEQRES   6 A  285  GLU ILE VAL ALA LEU SER GLY GLN PRO LYS VAL ASN LEU          
SEQRES   7 A  285  ILE GLY HIS SER HIS GLY GLY PRO THR ILE ARG TYR VAL          
SEQRES   8 A  285  ALA ALA VAL ARG PRO ASP LEU ILE ALA SER ALA THR SER          
SEQRES   9 A  285  VAL GLY ALA PRO HIS LYS GLY SER ASP THR ALA ASP PHE          
SEQRES  10 A  285  LEU ARG GLN ILE PRO PRO GLY SER ALA GLY GLU ALA VAL          
SEQRES  11 A  285  LEU SER GLY LEU VAL ASN SER LEU GLY ALA LEU ILE SER          
SEQRES  12 A  285  PHE LEU SER SER GLY SER THR GLY THR GLN ASN SER LEU          
SEQRES  13 A  285  GLY SER LEU GLU SER LEU ASN SER GLU GLY ALA ALA ARG          
SEQRES  14 A  285  PHE ASN ALA LYS TYR PRO GLN GLY ILE PRO THR SER ALA          
SEQRES  15 A  285  CYS GLY GLU GLY ALA TYR LYS VAL ASN GLY VAL SER TYR          
SEQRES  16 A  285  TYR SER TRP SER GLY SER SER PRO LEU THR ASN PHE LEU          
SEQRES  17 A  285  ASP PRO SER ASP ALA PHE LEU GLY ALA SER SER LEU THR          
SEQRES  18 A  285  PHE LYS ASN GLY THR ALA ASN ASP GLY LEU VAL GLY THR          
SEQRES  19 A  285  CYS SER SER HIS LEU GLY MET VAL ILE ARG ASP ASN TYR          
SEQRES  20 A  285  ARG MET ASN HIS LEU ASP GLU VAL ASN GLN VAL PHE GLY          
SEQRES  21 A  285  LEU THR SER LEU PHE GLU THR SER PRO VAL SER VAL TYR          
SEQRES  22 A  285  ARG GLN HIS ALA ASN ARG LEU LYS ASN ALA SER LEU              
MODRES 1EX9 SER A   82  SER  COVALENT LINK WITH OCP                             
HET     CA  A 286       1                                                       
HET    OCP  A 382      38                                                       
HETNAM      CA CALCIUM ION                                                      
HETNAM     OCP OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL            
HETNAM   2 OCP  ESTER                                                           
FORMUL   2   CA    CA1 2+                                                       
FORMUL   3  OCP    C29 H59 N2 O7 P1                                             
FORMUL   4  HOH   *112(H2 O1)                                                   
HELIX    1   1 GLY A   30  ASP A   38  1                                   9    
HELIX    2   2 THR A   52  GLY A   72  1                                  21    
HELIX    3   3 HIS A   83  ARG A   95  1                                  13    
HELIX    4   4 SER A  112  LEU A  118  1                                   7    
HELIX    5   5 ARG A  119  ILE A  121  5                                   3    
HELIX    6   6 SER A  125  GLY A  148  1                                  24    
HELIX    7   7 ASN A  154  ASN A  163  1                                  10    
HELIX    8   8 ASN A  163  TYR A  174  1                                  12    
HELIX    9   9 PRO A  210  SER A  219  1                                  10    
HELIX   10  10 LEU A  220  PHE A  222  5                                   3    
HELIX   11  11 LEU A  252  ASN A  256  5                                   5    
HELIX   12  12 SER A  268  ALA A  283  1                                  16    
SHEET    1   A 6 VAL A  42  THR A  45  0                                        
SHEET    2   A 6 ILE A  10  ALA A  13  1  O  ILE A  10   N  TYR A  43           
SHEET    3   A 6 VAL A  76  HIS A  81  1  O  ASN A  77   N  VAL A  11           
SHEET    4   A 6 ILE A  99  VAL A 105  1  N  ALA A 100   O  VAL A  76           
SHEET    5   A 6 VAL A 193  TRP A 198  1  O  SER A 194   N  ALA A 102           
SHEET    6   A 6 LYS A 189  VAL A 190 -1  N  VAL A 190   O  VAL A 193           
SHEET    1   B 6 VAL A  42  THR A  45  0                                        
SHEET    2   B 6 ILE A  10  ALA A  13  1  O  ILE A  10   N  TYR A  43           
SHEET    3   B 6 VAL A  76  HIS A  81  1  O  ASN A  77   N  VAL A  11           
SHEET    4   B 6 ILE A  99  VAL A 105  1  N  ALA A 100   O  VAL A  76           
SHEET    5   B 6 VAL A 193  TRP A 198  1  O  SER A 194   N  ALA A 102           
SHEET    6   B 6 MET A 241  VAL A 242  1  N  MET A 241   O  TYR A 195           
SHEET    1   C 2 ASN A  21  ILE A  22  0                                        
SHEET    2   C 2 VAL A  25  ASP A  26 -1  O  VAL A  25   N  ILE A  22           
SSBOND   1 CYS A  183    CYS A  235                                             
LINK         OG  SER A  82                 P1  OCP A 382                        
CISPEP   1 GLN A  257    VAL A  258          0        -0.44                     
CRYST1   45.470   50.963  110.034  90.00  90.00  90.00 P 21 21 21    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      0.021993  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.019622  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009088        0.00000                         
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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