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LongText Report for: 2DST-pdb

Name Class
2DST-pdb
HEADER    STRUCTURAL GENOMICS, UNKNOWN FUNCTION   06-JUL-06   2DST              
TITLE     CRYSTAL STRUCTURE ANALYSIS OF TT1977                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HYPOTHETICAL PROTEIN TTHA1544;                             
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS;                           
SOURCE   3 ORGANISM_TAXID: 274;                                                 
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PET11A                                    
KEYWDS    CONSERVED HYPOTHETICAL PROTEIN, STRUCTURAL GENOMICS, NPPSFA,          
KEYWDS   2 NATIONAL PROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL                
KEYWDS   3 ANALYSES, RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE,           
KEYWDS   4 RSGI, UNKNOWN FUNCTION                                               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.XIE,S.KISHISHITA,K.MURAYAMA,M.SHIROUZU,L.CHEN,Z.J.LIU,              
AUTHOR   2 B.C.WANG,RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE             
AUTHOR   3 (RSGI)                                                               
REVDAT   4   09-JUN-09 2DST    1       REVDAT                                   
REVDAT   3   24-FEB-09 2DST    1       VERSN                                    
REVDAT   2   27-JAN-09 2DST    1       JRNL                                     
REVDAT   1   06-JAN-07 2DST    0                                                
JRNL        AUTH   Y.XIE,C.TAKEMOTO,S.KISHISHITA,T.UCHIKUBO-KAMO,               
JRNL        AUTH 2 K.MURAYAMA,L.CHEN,Z.J.LIU,B.C.WANG,M.MANZOKU,                
JRNL        AUTH 3 A.EBIHARA,S.KURAMITSU,M.SHIROUZU,S.YOKOYAMA                  
JRNL        TITL   STRUCTURE OF THE MINIMIZED ALPHA/BETA-HYDROLASE              
JRNL        TITL 2 FOLD PROTEIN FROM THERMUS THERMOPHILUS HB8.                  
JRNL        REF    ACTA CRYSTALLOGR.,SECT.F      V.  63   993 2007              
JRNL        REFN                   ESSN 1744-3091                               
JRNL        PMID   18084077                                                     
JRNL        DOI    10.1107/S1744309107061106                                    
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
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 : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 31.68                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 741938.110                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 82.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 13671                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.201                           
REMARK   3   FREE R VALUE                     : 0.245                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.700                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1325                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.007                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.00                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.13                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 58.80                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 1467                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2480                       
REMARK   3   BIN FREE R VALUE                    : 0.3200                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 9.60                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 156                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.026                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1858                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 146                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 7.90                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 35.50                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -7.81000                                             
REMARK   3    B22 (A**2) : 24.44000                                             
REMARK   3    B33 (A**2) : -16.63000                                            
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -4.95000                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.24                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.27                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.31                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.35                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.011                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.60                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 24.70                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.02                            
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) : 1.420 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.190 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.280 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.010 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.35                                                 
REMARK   3   BSOL        : 63.80                                                
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  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : NULL                                           
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2DST COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 10-JUL-06.                  
REMARK 100 THE RCSB ID CODE IS RCSB025802.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-APR-06; 16-FEB-06               
REMARK 200  TEMPERATURE           (KELVIN) : 100; 100                           
REMARK 200  PH                             : 4.6                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y; Y                               
REMARK 200  RADIATION SOURCE               : SPRING-8; APS                      
REMARK 200  BEAMLINE                       : BL26B1; 22-ID                      
REMARK 200  X-RAY GENERATOR MODEL          : NULL; NULL                         
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M; M                               
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.000; 0.9724                      
REMARK 200  MONOCHROMATOR                  : SILICON; SILICON                   
REMARK 200  OPTICS                         : MIRRORS; MIRRORS                   
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD; CCD                           
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU JUPITER 210; MARMOSAIC      
REMARK 200                                   300 MM CCD                         
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 15276                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
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     (%) : 93.5                               
REMARK 200  DATA REDUNDANCY                : 3.800                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.06400                            
REMARK 200   FOR THE DATA SET  : 20.4360                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.11                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 80.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.15100                            
REMARK 200  R SYM FOR SHELL            (I) : 0.15100                            
REMARK 200   FOR SHELL         : 6.640                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH; SINGLE WAVELENGTH           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: SOLVE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.95                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.19                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1M 1,6-HEXANEDIOL, 0.1M NA ACETATE       
REMARK 280  (PH 4.6), 0.005M COCL2, 10% GLYCEROL, VAPOR DIFFUSION, SITTING      
REMARK 280  DROP, TEMPERATURE 293K                                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-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       32.91100            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
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 300 REMARK: IN THIS CRYSTAL PACKING, IT LOOKS LIKE DIMER. BUT, THERE     
REMARK 300 IS NO EXPERIMENTAL EVIDENCE.                                         
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: DIMERIC                           
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     ASN A   124                                                      
REMARK 465     ILE A   125                                                      
REMARK 465     ASP A   126                                                      
REMARK 465     LEU A   127                                                      
REMARK 465     GLY A   128                                                      
REMARK 465     GLY A   129                                                      
REMARK 465     ASN A   130                                                      
REMARK 465     LEU A   131                                                      
REMARK 465     MET B     1                                                      
REMARK 465     ASN B   124                                                      
REMARK 465     ILE B   125                                                      
REMARK 465     ASP B   126                                                      
REMARK 465     LEU B   127                                                      
REMARK 465     GLY B   128                                                      
REMARK 465     GLY B   129                                                      
REMARK 465     ASN B   130                                                      
REMARK 465     LEU B   131                                                      
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    VAL B  19      144.49   -177.67                                   
REMARK 500    LEU B 120      -62.88    171.21                                   
REMARK 500    TYR B 122       70.00      9.83                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 139        DISTANCE =  5.30 ANGSTROMS                       
REMARK 525    HOH A 178        DISTANCE =  6.41 ANGSTROMS                       
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2CYD   RELATED DB: PDB                                   
REMARK 900 31% AMINO ACID IDENTITY WITH THAT OF TT1977                          
REMARK 900 RELATED ID: TTK003001977.1   RELATED DB: TARGETDB                    
DBREF  2DST A    1   131  UNP    Q5SI36   Q5SI36_THET8     1    131             
DBREF  2DST B    1   131  UNP    Q5SI36   Q5SI36_THET8     1    131             
SEQRES   1 A  131  MET ARG ARG ALA GLY TYR LEU HIS LEU TYR GLY LEU ASN          
SEQRES   2 A  131  LEU VAL PHE ASP ARG VAL GLY LYS GLY PRO PRO VAL LEU          
SEQRES   3 A  131  LEU VAL ALA GLU GLU ALA SER ARG TRP PRO GLU ALA LEU          
SEQRES   4 A  131  PRO GLU GLY TYR ALA PHE TYR LEU LEU ASP LEU PRO GLY          
SEQRES   5 A  131  TYR GLY ARG THR GLU GLY PRO ARG MET ALA PRO GLU GLU          
SEQRES   6 A  131  LEU ALA HIS PHE VAL ALA GLY PHE ALA VAL MET MET ASN          
SEQRES   7 A  131  LEU GLY ALA PRO TRP VAL LEU LEU ARG GLY LEU GLY LEU          
SEQRES   8 A  131  ALA LEU GLY PRO HIS LEU GLU ALA LEU GLY LEU ARG ALA          
SEQRES   9 A  131  LEU PRO ALA GLU GLY VAL GLU VAL ALA GLU VAL LEU SER          
SEQRES  10 A  131  SER LYS LEU SER TYR GLY ASN ILE ASP LEU GLY GLY ASN          
SEQRES  11 A  131  LEU                                                          
SEQRES   1 B  131  MET ARG ARG ALA GLY TYR LEU HIS LEU TYR GLY LEU ASN          
SEQRES   2 B  131  LEU VAL PHE ASP ARG VAL GLY LYS GLY PRO PRO VAL LEU          
SEQRES   3 B  131  LEU VAL ALA GLU GLU ALA SER ARG TRP PRO GLU ALA LEU          
SEQRES   4 B  131  PRO GLU GLY TYR ALA PHE TYR LEU LEU ASP LEU PRO GLY          
SEQRES   5 B  131  TYR GLY ARG THR GLU GLY PRO ARG MET ALA PRO GLU GLU          
SEQRES   6 B  131  LEU ALA HIS PHE VAL ALA GLY PHE ALA VAL MET MET ASN          
SEQRES   7 B  131  LEU GLY ALA PRO TRP VAL LEU LEU ARG GLY LEU GLY LEU          
SEQRES   8 B  131  ALA LEU GLY PRO HIS LEU GLU ALA LEU GLY LEU ARG ALA          
SEQRES   9 B  131  LEU PRO ALA GLU GLY VAL GLU VAL ALA GLU VAL LEU SER          
SEQRES  10 B  131  SER LYS LEU SER TYR GLY ASN ILE ASP LEU GLY GLY ASN          
SEQRES  11 B  131  LEU                                                          
FORMUL   3  HOH   *146(H2 O)                                                    
HELIX    1   1 GLU A   31  TRP A   35  5                                   5    
HELIX    2   2 ALA A   62  MET A   77  1                                  16    
HELIX    3   3 GLY A   88  ALA A   92  5                                   5    
HELIX    4   4 LEU A   93  LEU A  100  1                                   8    
HELIX    5   5 GLU A  111  TYR A  122  1                                  12    
HELIX    6   6 GLU B   31  TRP B   35  5                                   5    
HELIX    7   7 ALA B   62  MET B   77  1                                  16    
HELIX    8   8 GLY B   88  ALA B   92  5                                   5    
HELIX    9   9 LEU B   93  LEU B  100  1                                   8    
HELIX   10  10 GLU B  111  LYS B  119  1                                   9    
SHEET    1   A 6 ARG A   3  LEU A   9  0                                        
SHEET    2   A 6 LEU A  12  VAL A  19 -1  O  LEU A  12   N  LEU A   9           
SHEET    3   A 6 ALA A  44  ASP A  49 -1  O  LEU A  47   N  ASP A  17           
SHEET    4   A 6 PRO A  24  ALA A  29  1  N  VAL A  25   O  ALA A  44           
SHEET    5   A 6 TRP A  83  LEU A  86  1  O  LEU A  85   N  VAL A  28           
SHEET    6   A 6 ALA A 104  PRO A 106  1  O  LEU A 105   N  VAL A  84           
SHEET    1   B 6 ARG B   3  LEU B   9  0                                        
SHEET    2   B 6 LEU B  12  VAL B  19 -1  O  LEU B  12   N  LEU B   9           
SHEET    3   B 6 ALA B  44  LEU B  48 -1  O  LEU B  47   N  ASP B  17           
SHEET    4   B 6 PRO B  24  VAL B  28  1  N  LEU B  27   O  TYR B  46           
SHEET    5   B 6 TRP B  83  LEU B  86  1  O  LEU B  85   N  VAL B  28           
SHEET    6   B 6 ALA B 104  PRO B 106  1  O  LEU B 105   N  VAL B  84           
CRYST1   31.714   65.822   59.320  90.00  92.61  90.00 P 1 21 1      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      0.031532  0.000000  0.001437        0.00000                         
SCALE2      0.000000  0.015192  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.016875        0.00000                         
TER     930      GLY A 123                                                      
TER    1860      GLY B 123                                                      
MASTER      273    0    0   10   12    0    0    6 2004    2    0   22          
END                                                                             

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Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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