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LongText Report for: 3KSR-pdb

Name Class
3KSR-pdb
HEADER    HYDROLASE                               23-NOV-09   3KSR              
TITLE     CRYSTAL STRUCTURE OF PUTATIVE SERINE HYDROLASE (NP_639225.1)          
TITLE    2 FROM XANTHOMONAS CAMPESTRIS AT 2.69 A RESOLUTION                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PUTATIVE SERINE HYDROLASE;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS           
SOURCE   3 STR. ATCC 33913;                                                     
SOURCE   4 ORGANISM_TAXID: 190485;                                              
SOURCE   5 GENE: XCC3885;                                                       
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: HK100;                                     
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: SPEEDET                                   
KEYWDS    SERINE HYDROLASE, CATALYTIC TRIAD, STRUCTURAL GENOMICS,               
KEYWDS   2 JOINT CENTER FOR STRUCTURAL GENOMICS, JCSG, PROTEIN                  
KEYWDS   3 STRUCTURE INITIATIVE, PSI-2                                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG)                           
REVDAT   1   22-DEC-09 3KSR    0                                                
JRNL        AUTH   JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG)                  
JRNL        TITL   CRYSTAL STRUCTURE OF PUTATIVE SERINE HYDROLASE               
JRNL        TITL 2 (NP_639225.1) FROM XANTHOMONAS CAMPESTRIS AT 2.69 A          
JRNL        TITL 3 RESOLUTION                                                   
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.69 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0053                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD WITH PHASES                
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.69                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 39.56                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 10275                          
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 + TEST SET) : 0.198                           
REMARK   3   R VALUE            (WORKING SET) : 0.197                           
REMARK   3   FREE R VALUE                     : 0.222                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 497                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.69                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.76                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 677                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 92.18                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3690                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 42                           
REMARK   3   BIN FREE R VALUE                    : 0.3950                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1857                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 11                                      
REMARK   3   SOLVENT ATOMS            : 10                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 81.77                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 45.35                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.55000                                              
REMARK   3    B22 (A**2) : 0.55000                                              
REMARK   3    B33 (A**2) : -1.10000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.498         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.271         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.192         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 21.998        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.956                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.941                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1905 ; 0.014 ; 0.021       
REMARK   3   BOND LENGTHS OTHERS               (A):  1242 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2595 ; 1.517 ; 1.963       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  3027 ; 0.975 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   242 ; 5.488 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    83 ;37.732 ;23.735       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   301 ;15.764 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    13 ;17.027 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   292 ; 0.081 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2141 ; 0.007 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   376 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1207 ; 1.405 ; 3.000       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   492 ; 0.265 ; 3.000       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1927 ; 2.617 ; 5.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   698 ; 5.150 ; 8.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   668 ; 7.151 ;11.000       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A     1        A   243                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.4660  12.2514  66.9184              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2135 T22:   0.0861                                     
REMARK   3      T33:   0.1219 T12:  -0.0927                                     
REMARK   3      T13:  -0.0868 T23:   0.0448                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2317 L22:   1.4436                                     
REMARK   3      L33:   1.6784 L12:   0.5999                                     
REMARK   3      L13:   0.7020 L23:   1.3580                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1264 S12:   0.1757 S13:   0.0937                       
REMARK   3      S21:  -0.1466 S22:   0.1428 S23:  -0.1726                       
REMARK   3      S31:  -0.2296 S32:   0.1408 S33:  -0.0165                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: 1. HYDROGENS HAVE BEEN ADDED IN THE       
REMARK   3  RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS        
REMARK   3  ONLY. 3. PHOSPHATE (PO4) AND CHLORIDE (CL) MODELLED ARE             
REMARK   3  PRESENT IN CRYSTALLIZATION CONDITION. 4. RAMACHANDRAN OUTLIER       
REMARK   3  (G242) IS LIKELY DUE TO POOR QUALITY OF THE MAPS AT THIS            
REMARK   3  LOCATION.                                                           
REMARK   4                                                                      
REMARK   4 3KSR COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-NOV-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB056401.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 26-MAY-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.64                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL11-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97849                            
REMARK 200  MONOCHROMATOR                  : SINGLE CRYSTAL SI(111) BENT        
REMARK 200                                   MONOCHROMATOR (HORIZONTAL          
REMARK 200                                   FOCUSING)                          
REMARK 200  OPTICS                         : FLAT MIRROR (VERTICAL              
REMARK 200                                   FOCUSING)                          
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 325 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 10299                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.690                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 39.559                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.4                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : 0.05400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 17.2200                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.69                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.79                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 83.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.69300                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 1.300                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: SHELXD/AUTOSHARP                                      
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 55.75                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.78                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.82M DI-AMMONIUM HYDROGEN               
REMARK 280  PHOSPHATE, 0.2M SODIUM CHLORIDE, 0.1M IMIDAZOLE PH 7.64,            
REMARK 280  NANODROP, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+3/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+3/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000      110.12500            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       28.43250            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       28.43250            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000      165.18750            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       28.43250            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       28.43250            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       55.06250            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       28.43250            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       28.43250            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000      165.18750            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       28.43250            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       28.43250            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       55.06250            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000      110.12500            
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 4550 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 19790 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -68.0 KCAL/MOL                        
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 350   BIOMT1   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      110.12500            
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     0                                                      
REMARK 465     ARG A   244                                                      
REMARK 465     ILE A   245                                                      
REMARK 465     ALA A   246                                                      
REMARK 465     LEU A   247                                                      
REMARK 465     ALA A   248                                                      
REMARK 465     LYS A   249                                                      
REMARK 465     GLU A   250                                                      
REMARK 465     VAL A   251                                                      
REMARK 465     VAL A   252                                                      
REMARK 465     ALA A   253                                                      
REMARK 465     ALA A   254                                                      
REMARK 465     ARG A   255                                                      
REMARK 465     LYS A   256                                                      
REMARK 465     GLN A   257                                                      
REMARK 465     LEU A   258                                                      
REMARK 465     LEU A   259                                                      
REMARK 465     LYS A   260                                                      
REMARK 465     GLU A   261                                                      
REMARK 465     GLN A   262                                                      
REMARK 465     GLN A   263                                                      
REMARK 465     GLY A   264                                                      
REMARK 465     ASP A   265                                                      
REMARK 465     ALA A   266                                                      
REMARK 465     VAL A   267                                                      
REMARK 465     SER A   268                                                      
REMARK 465     LEU A   269                                                      
REMARK 465     PRO A   270                                                      
REMARK 465     GLY A   271                                                      
REMARK 465     GLN A   272                                                      
REMARK 465     GLY A   273                                                      
REMARK 465     SER A   274                                                      
REMARK 465     ARG A   275                                                      
REMARK 465     GLU A   276                                                      
REMARK 465     PHE A   277                                                      
REMARK 465     ARG A   278                                                      
REMARK 465     GLY A   279                                                      
REMARK 465     ASP A   280                                                      
REMARK 465     ILE A   281                                                      
REMARK 465     ARG A   282                                                      
REMARK 465     ALA A   283                                                      
REMARK 465     VAL A   284                                                      
REMARK 465     GLU A   285                                                      
REMARK 465     LYS A   286                                                      
REMARK 465     THR A   287                                                      
REMARK 465     SER A   288                                                      
REMARK 465     ALA A   289                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;            
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ARG A 119    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG A 210    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG A 230    CZ   NH1  NH2                                       
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    CYS A  55   CB    CYS A  55   SG     -0.113                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A  46   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.1 DEGREES          
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    GLU A  66     -115.48     60.58                                   
REMARK 500    SER A 108     -115.03     41.71                                   
REMARK 500    THR A 202       24.26    -77.06                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 290                 
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 291                 
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 292                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 383078   RELATED DB: TARGETDB                            
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG                  
REMARK 999 MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE           
REMARK 999 LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.          
DBREF  3KSR A    1   289  UNP    Q8P431   Q8P431_XANCP     1    289             
SEQADV 3KSR GLY A    0  UNP  Q8P431              LEADER SEQUENCE                
SEQRES   1 A  290  GLY MSE GLU ALA LYS LEU SER SER ILE GLU ILE PRO VAL          
SEQRES   2 A  290  GLY GLN ASP GLU LEU SER GLY THR LEU LEU THR PRO THR          
SEQRES   3 A  290  GLY MSE PRO GLY VAL LEU PHE VAL HIS GLY TRP GLY GLY          
SEQRES   4 A  290  SER GLN HIS HIS SER LEU VAL ARG ALA ARG GLU ALA VAL          
SEQRES   5 A  290  GLY LEU GLY CYS ILE CYS MSE THR PHE ASP LEU ARG GLY          
SEQRES   6 A  290  HIS GLU GLY TYR ALA SER MSE ARG GLN SER VAL THR ARG          
SEQRES   7 A  290  ALA GLN ASN LEU ASP ASP ILE LYS ALA ALA TYR ASP GLN          
SEQRES   8 A  290  LEU ALA SER LEU PRO TYR VAL ASP ALA HIS SER ILE ALA          
SEQRES   9 A  290  VAL VAL GLY LEU SER TYR GLY GLY TYR LEU SER ALA LEU          
SEQRES  10 A  290  LEU THR ARG GLU ARG PRO VAL GLU TRP LEU ALA LEU ARG          
SEQRES  11 A  290  SER PRO ALA LEU TYR LYS ASP ALA HIS TRP ASP GLN PRO          
SEQRES  12 A  290  LYS VAL SER LEU ASN ALA ASP PRO ASP LEU MSE ASP TYR          
SEQRES  13 A  290  ARG ARG ARG ALA LEU ALA PRO GLY ASP ASN LEU ALA LEU          
SEQRES  14 A  290  ALA ALA CYS ALA GLN TYR LYS GLY ASP VAL LEU LEU VAL          
SEQRES  15 A  290  GLU ALA GLU ASN ASP VAL ILE VAL PRO HIS PRO VAL MSE          
SEQRES  16 A  290  ARG ASN TYR ALA ASP ALA PHE THR ASN ALA ARG SER LEU          
SEQRES  17 A  290  THR SER ARG VAL ILE ALA GLY ALA ASP HIS ALA LEU SER          
SEQRES  18 A  290  VAL LYS GLU HIS GLN GLN GLU TYR THR ARG ALA LEU ILE          
SEQRES  19 A  290  ASP TRP LEU THR GLU MSE VAL VAL GLY ARG ARG ILE ALA          
SEQRES  20 A  290  LEU ALA LYS GLU VAL VAL ALA ALA ARG LYS GLN LEU LEU          
SEQRES  21 A  290  LYS GLU GLN GLN GLY ASP ALA VAL SER LEU PRO GLY GLN          
SEQRES  22 A  290  GLY SER ARG GLU PHE ARG GLY ASP ILE ARG ALA VAL GLU          
SEQRES  23 A  290  LYS THR SER ALA                                              
MODRES 3KSR MSE A    1  MET  SELENOMETHIONINE                                   
MODRES 3KSR MSE A   27  MET  SELENOMETHIONINE                                   
MODRES 3KSR MSE A   58  MET  SELENOMETHIONINE                                   
MODRES 3KSR MSE A   71  MET  SELENOMETHIONINE                                   
MODRES 3KSR MSE A  153  MET  SELENOMETHIONINE                                   
MODRES 3KSR MSE A  194  MET  SELENOMETHIONINE                                   
MODRES 3KSR MSE A  239  MET  SELENOMETHIONINE                                   
HET    MSE  A   1       8                                                       
HET    MSE  A  27       8                                                       
HET    MSE  A  58       8                                                       
HET    MSE  A  71       8                                                       
HET    MSE  A 153       8                                                       
HET    MSE  A 194       8                                                       
HET    MSE  A 239       8                                                       
HET    PO4  A 290       5                                                       
HET    PO4  A 291       5                                                       
HET     CL  A 292       1                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
HETNAM     PO4 PHOSPHATE ION                                                    
HETNAM      CL CHLORIDE ION                                                     
FORMUL   1  MSE    7(C5 H11 N O2 SE)                                            
FORMUL   2  PO4    2(O4 P 3-)                                                   
FORMUL   4   CL    CL 1-                                                        
FORMUL   5  HOH   *10(H2 O)                                                     
HELIX    1   1 SER A   43  LEU A   53  1                                  11    
HELIX    2   2 HIS A   65  ARG A   72  5                                   8    
HELIX    3   3 THR A   76  SER A   93  1                                  18    
HELIX    4   4 SER A  108  THR A  118  1                                  11    
HELIX    5   5 PRO A  142  ASP A  149  1                                   8    
HELIX    6   6 ASP A  151  ARG A  156  1                                   6    
HELIX    7   7 ALA A  161  ASP A  164  5                                   4    
HELIX    8   8 ASN A  165  TYR A  174  1                                  10    
HELIX    9   9 PRO A  190  PHE A  201  1                                  12    
HELIX   10  10 VAL A  221  GLY A  242  1                                  22    
SHEET    1   A 2 GLU A   2  VAL A  12  0                                        
SHEET    2   A 2 ASP A  15  THR A  25 -1  O  THR A  23   N  LYS A   4           
SHEET    1   B 6 ILE A  56  MSE A  58  0                                        
SHEET    2   B 6 MSE A  27  VAL A  33  1  N  VAL A  30   O  ILE A  56           
SHEET    3   B 6 VAL A  97  LEU A 107  1  O  VAL A 105   N  LEU A  31           
SHEET    4   B 6 TRP A 125  ARG A 129  1  O  ARG A 129   N  GLY A 106           
SHEET    5   B 6 ASP A 177  ALA A 183  1  O  LEU A 179   N  LEU A 128           
SHEET    6   B 6 SER A 206  ILE A 212  1  O  ILE A 212   N  GLU A 182           
LINK         C   MSE A   1                 N   GLU A   2     1555   1555  1.35  
LINK         C   MSE A  27                 N   PRO A  28     1555   1555  1.33  
LINK         C   MSE A  58                 N   THR A  59     1555   1555  1.33  
LINK         C   MSE A  71                 N   ARG A  72     1555   1555  1.33  
LINK         C   MSE A 153                 N   ASP A 154     1555   1555  1.32  
LINK         C   MSE A 194                 N   ARG A 195     1555   1555  1.34  
LINK         C   MSE A 239                 N   VAL A 240     1555   1555  1.32  
SITE     1 AC1  7 TRP A  36  TYR A 134  LYS A 143  ASN A 147                    
SITE     2 AC1  7 ARG A 156  ILE A 188  HOH A 300                               
SITE     1 AC2  2 LYS A  85  ARG A 121                                          
SITE     1 AC3  4 ASP A 186  VAL A 187  ASP A 216  HIS A 217                    
CRYST1   56.865   56.865  220.250  90.00  90.00  90.00 P 43 21 2     8          
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      0.017585  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017585  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.004540        0.00000                         
TER    1858      ARG A 243                                                      
MASTER      418    0   10   10    8    0    4    6 1878    1   73   23          
END                                                                             

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