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LongText Report for: 5o2i-pdb

Name Class
5o2i-pdb
HEADER    HYDROLASE                               20-MAY-17   5O2I              
TITLE     AN EFFICIENT SETUP FOR FIXED-TARGET, TIME-RESOLVED SERIAL             
TITLE    2 CRYSTALLOGRAPHY WITH OPTICAL EXCITATION                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FLUOROACETATE DEHALOGENASE;                                
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 EC: 3.8.1.3;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS (STRAIN ATCC BAA-98  
SOURCE   3 / CGA009);                                                           
SOURCE   4 ORGANISM_TAXID: 258594;                                              
SOURCE   5 STRAIN: ATCC BAA-98 / CGA009;                                        
SOURCE   6 GENE: RPA1163;                                                       
SOURCE   7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    TIME-RESOLVED CRYSTALLOGRAPHY, SERIAL SYNCHROTRON CRYSTALLOGRAPHY     
KEYWDS   2 (SSX), HYDROLASE                                                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.C.SCHULZ,H.MUELLER-WERKMEISTER,P.MEHRABI,E.F.PAI,R.J.D.MILLER       
REVDAT   1   13-JUN-18 5O2I    0                                                
JRNL        AUTH   E.C.SCHULZ,H.MUELLER-WERKMEISTER,P.MEHRABI,E.F.PAI,          
JRNL        AUTH 2 R.J.D.MILLER                                                 
JRNL        TITL   AN EFFICIENT SETUP FOR FIXED-TARGET, TIME-RESOLVED SERIAL    
JRNL        TITL 2 CRYSTALLOGRAPHY WITH OPTICAL EXCITATION                      
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.12_2829: ???)                              
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 83.60                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.330                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 37681                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.211                           
REMARK   3   R VALUE            (WORKING SET) : 0.210                           
REMARK   3   FREE R VALUE                     : 0.242                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.300                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1998                            
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 83.6681 -  4.8201    1.00     2641   148  0.1667 0.2091        
REMARK   3     2  4.8201 -  3.8258    1.00     2590   147  0.1422 0.1627        
REMARK   3     3  3.8258 -  3.3422    1.00     2606   149  0.1622 0.2096        
REMARK   3     4  3.3422 -  3.0366    1.00     2552   139  0.1923 0.2135        
REMARK   3     5  3.0366 -  2.8190    1.00     2601   148  0.2047 0.2384        
REMARK   3     6  2.8190 -  2.6527    1.00     2568   145  0.2175 0.2615        
REMARK   3     7  2.6527 -  2.5199    1.00     2575   137  0.2181 0.2500        
REMARK   3     8  2.5199 -  2.4102    1.00     2594   143  0.2290 0.2593        
REMARK   3     9  2.4102 -  2.3174    1.00     2563   150  0.2327 0.2865        
REMARK   3    10  2.3174 -  2.2374    1.00     2563   141  0.2383 0.2425        
REMARK   3    11  2.2374 -  2.1675    1.00     2586   147  0.2572 0.3232        
REMARK   3    12  2.1675 -  2.1055    1.00     2549   141  0.2844 0.3269        
REMARK   3    13  2.1055 -  2.0501    1.00     2576   146  0.3202 0.3179        
REMARK   3    14  2.0501 -  2.0000    0.82     2119   117  0.4457 0.4479        
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)     : 0.330            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.680           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.003           4918                                  
REMARK   3   ANGLE     :  0.611           6708                                  
REMARK   3   CHIRALITY :  0.042            683                                  
REMARK   3   PLANARITY :  0.005            883                                  
REMARK   3   DIHEDRAL  : 15.778           3964                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
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 5O2I COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 21-MAY-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200005067.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-JUN-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 293                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PETRA III, EMBL C/O DESY           
REMARK 200  BEAMLINE                       : P14 (MX2)                          
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97626                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : CCTBX.XFEL                         
REMARK 200  DATA SCALING SOFTWARE          : CCTBX.PRIME                        
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 35399                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 83.620                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY                : 77.15                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 1.3900                             
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) : 2.03                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
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 REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 3R3U                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.42                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.10                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 18-20 % (W/V) PEG3350, 200 MM CACL2,     
REMARK 280  100 MM TRIS-HCL PH 8.5, BATCH MODE, 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       40.35200            
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 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2300 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 21150 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -18.0 KCAL/MOL                        
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     GLY A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     PRO A     2                                                      
REMARK 465     ALA A   300                                                      
REMARK 465     ALA A   301                                                      
REMARK 465     PRO A   302                                                      
REMARK 465     GLY A   303                                                      
REMARK 465     SER A   304                                                      
REMARK 465     GLY B    -1                                                      
REMARK 465     HIS B     0                                                      
REMARK 465     MET B     1                                                      
REMARK 465     PRO B     2                                                      
REMARK 465     ASP B     3                                                      
REMARK 465     PRO B   302                                                      
REMARK 465     GLY B   303                                                      
REMARK 465     SER B   304                                                      
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     SER A  123   N    CA   C    O    CB   OG                         
REMARK 480     SER B  123   N    CA   C    O    CB   OG                         
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   OE1  GLU A   140     NH2  ARG A   144              2.18            
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    PRO A  41       64.47   -105.99                                   
REMARK 500    THR A  43     -167.33   -127.24                                   
REMARK 500    ASP A 110     -123.32     58.89                                   
REMARK 500    ILE A 153       55.57   -100.18                                   
REMARK 500    ASP A 173       78.60   -167.13                                   
REMARK 500    TYR A 224      -85.30   -122.33                                   
REMARK 500    ALA A 258      171.34    179.83                                   
REMARK 500    GLU A 277       85.80    -63.45                                   
REMARK 500    PRO B  41       68.00   -103.62                                   
REMARK 500    ASP B 110     -120.29     56.42                                   
REMARK 500    ILE B 153       57.27   -107.00                                   
REMARK 500    ASP B 173       68.63   -157.68                                   
REMARK 500    ASP B 173       68.63   -157.81                                   
REMARK 500    TYR B 224      -83.21   -125.35                                   
REMARK 500    ALA B 258     -164.91   -160.94                                   
REMARK 500    GLU B 277       86.29    -66.56                                   
REMARK 500    ALA B 300      -90.38    -60.60                                   
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 B 536        DISTANCE =  6.13 ANGSTROMS                       
DBREF  5O2I A    1   302  UNP    Q6NAM1   DEHA_RHOPA       1    302             
DBREF  5O2I B    1   302  UNP    Q6NAM1   DEHA_RHOPA       1    302             
SEQADV 5O2I GLY A   -1  UNP  Q6NAM1              EXPRESSION TAG                 
SEQADV 5O2I HIS A    0  UNP  Q6NAM1              EXPRESSION TAG                 
SEQADV 5O2I GLY A  303  UNP  Q6NAM1              EXPRESSION TAG                 
SEQADV 5O2I SER A  304  UNP  Q6NAM1              EXPRESSION TAG                 
SEQADV 5O2I GLY B   -1  UNP  Q6NAM1              EXPRESSION TAG                 
SEQADV 5O2I HIS B    0  UNP  Q6NAM1              EXPRESSION TAG                 
SEQADV 5O2I GLY B  303  UNP  Q6NAM1              EXPRESSION TAG                 
SEQADV 5O2I SER B  304  UNP  Q6NAM1              EXPRESSION TAG                 
SEQRES   1 A  306  GLY HIS MET PRO ASP LEU ALA ASP LEU PHE PRO GLY PHE          
SEQRES   2 A  306  GLY SER GLU TRP ILE ASN THR SER SER GLY ARG ILE PHE          
SEQRES   3 A  306  ALA ARG VAL GLY GLY ASP GLY PRO PRO LEU LEU LEU LEU          
SEQRES   4 A  306  HIS GLY PHE PRO GLN THR HIS VAL MET TRP HIS ARG VAL          
SEQRES   5 A  306  ALA PRO LYS LEU ALA GLU ARG PHE LYS VAL ILE VAL ALA          
SEQRES   6 A  306  ASP LEU PRO GLY TYR GLY TRP SER ASP MET PRO GLU SER          
SEQRES   7 A  306  ASP GLU GLN HIS THR PRO TYR THR LYS ARG ALA MET ALA          
SEQRES   8 A  306  LYS GLN LEU ILE GLU ALA MET GLU GLN LEU GLY HIS VAL          
SEQRES   9 A  306  HIS PHE ALA LEU ALA GLY HIS ASP ARG GLY ALA ARG VAL          
SEQRES  10 A  306  SER TYR ARG LEU ALA LEU ASP SER PRO GLY ARG LEU SER          
SEQRES  11 A  306  LYS LEU ALA VAL LEU ASP ILE LEU PRO THR TYR GLU TYR          
SEQRES  12 A  306  TRP GLN ARG MET ASN ARG ALA TYR ALA LEU LYS ILE TYR          
SEQRES  13 A  306  HIS TRP SER PHE LEU ALA GLN PRO ALA PRO LEU PRO GLU          
SEQRES  14 A  306  ASN LEU LEU GLY GLY ASP PRO ASP PHE TYR VAL LYS ALA          
SEQRES  15 A  306  LYS LEU ALA SER TRP THR ARG ALA GLY ASP LEU SER ALA          
SEQRES  16 A  306  PHE ASP PRO ARG ALA VAL GLU HIS TYR ARG ILE ALA PHE          
SEQRES  17 A  306  ALA ASP PRO MET ARG ARG HIS VAL MET CYS GLU ASP TYR          
SEQRES  18 A  306  ARG ALA GLY ALA TYR ALA ASP PHE GLU HIS ASP LYS ILE          
SEQRES  19 A  306  ASP VAL GLU ALA GLY ASN LYS ILE PRO VAL PRO MET LEU          
SEQRES  20 A  306  ALA LEU TRP GLY ALA SER GLY ILE ALA GLN SER ALA ALA          
SEQRES  21 A  306  THR PRO LEU ASP VAL TRP ARG LYS TRP ALA SER ASP VAL          
SEQRES  22 A  306  GLN GLY ALA PRO ILE GLU SER GLY HIS PHE LEU PRO GLU          
SEQRES  23 A  306  GLU ALA PRO ASP GLN THR ALA GLU ALA LEU VAL ARG PHE          
SEQRES  24 A  306  PHE SER ALA ALA PRO GLY SER                                  
SEQRES   1 B  306  GLY HIS MET PRO ASP LEU ALA ASP LEU PHE PRO GLY PHE          
SEQRES   2 B  306  GLY SER GLU TRP ILE ASN THR SER SER GLY ARG ILE PHE          
SEQRES   3 B  306  ALA ARG VAL GLY GLY ASP GLY PRO PRO LEU LEU LEU LEU          
SEQRES   4 B  306  HIS GLY PHE PRO GLN THR HIS VAL MET TRP HIS ARG VAL          
SEQRES   5 B  306  ALA PRO LYS LEU ALA GLU ARG PHE LYS VAL ILE VAL ALA          
SEQRES   6 B  306  ASP LEU PRO GLY TYR GLY TRP SER ASP MET PRO GLU SER          
SEQRES   7 B  306  ASP GLU GLN HIS THR PRO TYR THR LYS ARG ALA MET ALA          
SEQRES   8 B  306  LYS GLN LEU ILE GLU ALA MET GLU GLN LEU GLY HIS VAL          
SEQRES   9 B  306  HIS PHE ALA LEU ALA GLY HIS ASP ARG GLY ALA ARG VAL          
SEQRES  10 B  306  SER TYR ARG LEU ALA LEU ASP SER PRO GLY ARG LEU SER          
SEQRES  11 B  306  LYS LEU ALA VAL LEU ASP ILE LEU PRO THR TYR GLU TYR          
SEQRES  12 B  306  TRP GLN ARG MET ASN ARG ALA TYR ALA LEU LYS ILE TYR          
SEQRES  13 B  306  HIS TRP SER PHE LEU ALA GLN PRO ALA PRO LEU PRO GLU          
SEQRES  14 B  306  ASN LEU LEU GLY GLY ASP PRO ASP PHE TYR VAL LYS ALA          
SEQRES  15 B  306  LYS LEU ALA SER TRP THR ARG ALA GLY ASP LEU SER ALA          
SEQRES  16 B  306  PHE ASP PRO ARG ALA VAL GLU HIS TYR ARG ILE ALA PHE          
SEQRES  17 B  306  ALA ASP PRO MET ARG ARG HIS VAL MET CYS GLU ASP TYR          
SEQRES  18 B  306  ARG ALA GLY ALA TYR ALA ASP PHE GLU HIS ASP LYS ILE          
SEQRES  19 B  306  ASP VAL GLU ALA GLY ASN LYS ILE PRO VAL PRO MET LEU          
SEQRES  20 B  306  ALA LEU TRP GLY ALA SER GLY ILE ALA GLN SER ALA ALA          
SEQRES  21 B  306  THR PRO LEU ASP VAL TRP ARG LYS TRP ALA SER ASP VAL          
SEQRES  22 B  306  GLN GLY ALA PRO ILE GLU SER GLY HIS PHE LEU PRO GLU          
SEQRES  23 B  306  GLU ALA PRO ASP GLN THR ALA GLU ALA LEU VAL ARG PHE          
SEQRES  24 B  306  PHE SER ALA ALA PRO GLY SER                                  
FORMUL   3  HOH   *235(H2 O)                                                    
HELIX    1 AA1 THR A   43  HIS A   48  5                                   6    
HELIX    2 AA2 VAL A   50  ALA A   55  1                                   6    
HELIX    3 AA3 HIS A   80  TYR A   83  5                                   4    
HELIX    4 AA4 THR A   84  LEU A   99  1                                  16    
HELIX    5 AA5 ASP A  110  SER A  123  1                                  14    
HELIX    6 AA6 PRO A  137  ARG A  144  1                                   8    
HELIX    7 AA7 ASN A  146  ILE A  153  1                                   8    
HELIX    8 AA8 ILE A  153  LEU A  159  1                                   7    
HELIX    9 AA9 PRO A  164  GLY A  171  1                                   8    
HELIX   10 AB1 ASP A  173  TRP A  185  1                                  13    
HELIX   11 AB2 ASP A  195  ALA A  207  1                                  13    
HELIX   12 AB3 ASP A  208  TYR A  224  1                                  17    
HELIX   13 AB4 TYR A  224  ALA A  236  1                                  13    
HELIX   14 AB5 ALA A  254  ALA A  258  5                                   5    
HELIX   15 AB6 THR A  259  ARG A  265  1                                   7    
HELIX   16 AB7 PHE A  281  ALA A  286  1                                   6    
HELIX   17 AB8 ALA A  286  SER A  299  1                                  14    
HELIX   18 AB9 THR B   43  HIS B   48  5                                   6    
HELIX   19 AC1 VAL B   50  ALA B   55  1                                   6    
HELIX   20 AC2 HIS B   80  TYR B   83  5                                   4    
HELIX   21 AC3 THR B   84  LEU B   99  1                                  16    
HELIX   22 AC4 ASP B  110  SER B  123  1                                  14    
HELIX   23 AC5 PRO B  137  ARG B  144  1                                   8    
HELIX   24 AC6 ASN B  146  ILE B  153  1                                   8    
HELIX   25 AC7 TYR B  154  LEU B  159  1                                   6    
HELIX   26 AC8 PRO B  164  GLY B  171  1                                   8    
HELIX   27 AC9 ASP B  173  TRP B  185  1                                  13    
HELIX   28 AD1 ASP B  195  ALA B  207  1                                  13    
HELIX   29 AD2 ASP B  208  TYR B  224  1                                  17    
HELIX   30 AD3 TYR B  224  ALA B  236  1                                  13    
HELIX   31 AD4 GLY B  252  ALA B  258  1                                   7    
HELIX   32 AD5 THR B  259  ALA B  268  1                                  10    
HELIX   33 AD6 PHE B  281  ALA B  286  1                                   6    
HELIX   34 AD7 ALA B  286  SER B  299  1                                  14    
SHEET    1 AA1 8 GLY A  12  ILE A  16  0                                        
SHEET    2 AA1 8 ILE A  23  GLY A  29 -1  O  VAL A  27   N  GLY A  12           
SHEET    3 AA1 8 LYS A  59  ALA A  63 -1  O  VAL A  62   N  ARG A  26           
SHEET    4 AA1 8 PRO A  33  LEU A  37  1  N  LEU A  34   O  ILE A  61           
SHEET    5 AA1 8 PHE A 104  HIS A 109  1  O  ALA A 105   N  LEU A  35           
SHEET    6 AA1 8 LEU A 127  LEU A 133  1  O  ALA A 131   N  GLY A 108           
SHEET    7 AA1 8 MET A 244  GLY A 249  1  O  LEU A 247   N  VAL A 132           
SHEET    8 AA1 8 VAL A 271  ILE A 276  1  O  GLN A 272   N  ALA A 246           
SHEET    1 AA2 8 GLY B  12  ILE B  16  0                                        
SHEET    2 AA2 8 ILE B  23  GLY B  29 -1  O  ILE B  23   N  ILE B  16           
SHEET    3 AA2 8 LYS B  59  ALA B  63 -1  O  VAL B  62   N  ARG B  26           
SHEET    4 AA2 8 PRO B  33  LEU B  37  1  N  LEU B  34   O  ILE B  61           
SHEET    5 AA2 8 PHE B 104  HIS B 109  1  O  ALA B 107   N  LEU B  35           
SHEET    6 AA2 8 LEU B 127  LEU B 133  1  O  ALA B 131   N  LEU B 106           
SHEET    7 AA2 8 MET B 244  GLY B 249  1  O  LEU B 245   N  LEU B 130           
SHEET    8 AA2 8 VAL B 271  ILE B 276  1  O  GLN B 272   N  ALA B 246           
CISPEP   1 PHE A   40    PRO A   41          0        -3.08                     
CISPEP   2 ALA A  163    PRO A  164          0        -0.74                     
CISPEP   3 PHE B   40    PRO B   41          0        -3.61                     
CISPEP   4 ALA B  163    PRO B  164          0         1.28                     
CRYST1   42.423   80.704   85.760  90.00 102.90  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      0.023572  0.000000  0.005399        0.00000                         
SCALE2      0.000000  0.012391  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011962        0.00000                         
TER    2362      SER A 299                                                      
TER    4758      ALA B 301                                                      
MASTER      287    0    0   34   16    0    0    6 4939    2    0   48          
END                                                                             

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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