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LongText Report for: 6s42-pdb

Name Class
6s42-pdb
HEADER    HYDROLASE                               26-JUN-19   6S42              
TITLE     THE DOUBLE MUTANT(ILE44LEU+GLN102HIS) OF HALOALKANE DEHALOGENASE DBEA 
TITLE    2 FROM BRADYRHIZOBIUM ELKANII USDA94 WITH AN ELIMINATED HALIDE-BINDING 
TITLE    3 SITE                                                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HALOALKANE DEHALOGENASE;                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 3.8.1.5;                                                         
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: YES;                                                       
COMPND   7 OTHER_DETAILS: CHAIN A                                               
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BRADYRHIZOBIUM ELKANII;                         
SOURCE   3 ORGANISM_TAXID: 29448;                                               
SOURCE   4 GENE: DBEA, DHAA;                                                    
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PET-21B                                   
KEYWDS    HALOALKANE DEHALOGENASE, HALIDE-BINDING SITE, DOUBLE MUTANT, RANDOM   
KEYWDS   2 MICROSEEDING, HYDROLASE                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    T.PUDNIKOVA,J.R.MESTERS,I.KUTA SMATANOVA                              
REVDAT   1   05-FEB-20 6S42    0                                                
JRNL        AUTH   T.PRUDNIKOVA,I.KUTA SMATANOVA                                
JRNL        TITL   CRYSTALLIZATION AND CRYSTALLOGRAPHIC ANALYSIS OF A           
JRNL        TITL 2 BRADYRHIZOBIUM ELKANII USDA94 HALOALKANE DEHALOGENASE        
JRNL        TITL 3 VARIANT WITH AN ELIMINATED HALIDE-BINDING SITE               
JRNL        REF    CRYSTALS                                   2019              
JRNL        REFN                   ESSN 2073-4352                               
JRNL        DOI    10.3390/CRYST9070375                                         
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.13_2998: ???)                              
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 : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.96                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.410                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 68322                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.140                           
REMARK   3   R VALUE            (WORKING SET) : 0.140                           
REMARK   3   FREE R VALUE                     : 0.152                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 3417                            
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  4.1980 -  4.0305    0.98     2831   150  0.1315 0.1533        
REMARK   3     2  4.0305 -  3.1995    0.97     2770   145  0.1308 0.1315        
REMARK   3     3  3.1995 -  2.7951    0.97     2734   144  0.1315 0.1443        
REMARK   3     4  2.7951 -  2.5396    0.97     2751   145  0.1315 0.1769        
REMARK   3     5  2.5396 -  2.3576    0.97     2756   145  0.1315 0.1623        
REMARK   3     6  2.3576 -  2.2186    0.98     2742   144  0.1315 0.1319        
REMARK   3     7  2.2186 -  2.1075    0.97     2727   144  0.1315 0.1451        
REMARK   3     8  2.1075 -  2.0158    0.97     2726   143  0.1315 0.1601        
REMARK   3     9  2.0158 -  1.9382    0.97     2718   143  0.1315 0.1667        
REMARK   3    10  1.9382 -  1.8713    0.97     2738   144  0.1315 0.1555        
REMARK   3    11  1.8713 -  1.8128    0.97     2713   143  0.1315 0.1626        
REMARK   3    12  1.8128 -  1.7610    0.97     2690   142  0.1315 0.1528        
REMARK   3    13  1.7610 -  1.7146    0.97     2712   143  0.1296 0.1393        
REMARK   3    14  1.7146 -  1.6728    0.96     2675   140  0.1310 0.1412        
REMARK   3    15  1.6728 -  1.6347    0.96     2682   142  0.1315 0.1564        
REMARK   3    16  1.6347 -  1.5999    0.96     2716   142  0.1297 0.1542        
REMARK   3    17  1.5999 -  1.5679    0.95     2692   142  0.1315 0.1430        
REMARK   3    18  1.5679 -  1.5384    0.96     2670   141  0.1315 0.1549        
REMARK   3    19  1.5384 -  1.5109    0.95     2689   141  0.1315 0.1363        
REMARK   3    20  1.5109 -  1.4853    0.96     2653   140  0.1315 0.1550        
REMARK   3    21  1.4853 -  1.4613    0.95     2672   141  0.1315 0.1666        
REMARK   3    22  1.4613 -  1.4388    0.96     2656   139  0.1315 0.1813        
REMARK   3    23  1.4388 -  1.4177    0.94     2652   140  0.1315 0.2113        
REMARK   3    24  1.4177 -  1.4000    0.90     2540   134  0.1315 0.2070        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
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)     : 0.100            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 13.170           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 20.80                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 13.42                          
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      :  0.006           2414                                  
REMARK   3   ANGLE     :  0.873           3293                                  
REMARK   3   CHIRALITY :  0.080            353                                  
REMARK   3   PLANARITY :  0.006            436                                  
REMARK   3   DIHEDRAL  :  8.987           1352                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 4                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 7 THROUGH 96 )                    
REMARK   3    ORIGIN FOR THE GROUP (A): -29.2900   2.0645  23.8297              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0754 T22:   0.1439                                     
REMARK   3      T33:   0.0400 T12:   0.0222                                     
REMARK   3      T13:   0.0234 T23:  -0.0231                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8904 L22:   1.5137                                     
REMARK   3      L33:   0.7337 L12:   0.2958                                     
REMARK   3      L13:  -0.3770 L23:  -0.0100                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0001 S12:  -0.3123 S13:   0.0262                       
REMARK   3      S21:   0.2410 S22:   0.0093 S23:   0.0647                       
REMARK   3      S31:  -0.0204 S32:  -0.1973 S33:   0.0238                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 97 THROUGH 126 )                  
REMARK   3    ORIGIN FOR THE GROUP (A): -22.7294   8.8778  15.3399              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0938 T22:   0.0977                                     
REMARK   3      T33:   0.0846 T12:   0.0186                                     
REMARK   3      T13:  -0.0052 T23:  -0.0209                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9183 L22:   0.6521                                     
REMARK   3      L33:   0.4173 L12:  -0.4787                                     
REMARK   3      L13:   0.0561 L23:  -0.4220                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1151 S12:  -0.0589 S13:   0.1193                       
REMARK   3      S21:   0.0931 S22:   0.1044 S23:  -0.0580                       
REMARK   3      S31:  -0.1380 S32:  -0.0099 S33:  -0.0456                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 127 THROUGH 214 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -30.3737  -8.4148   5.4932              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0653 T22:   0.0590                                     
REMARK   3      T33:   0.0474 T12:  -0.0186                                     
REMARK   3      T13:   0.0185 T23:  -0.0075                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4266 L22:   1.6886                                     
REMARK   3      L33:   0.8910 L12:   0.1708                                     
REMARK   3      L13:   0.7251 L23:   0.5255                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0018 S12:   0.0284 S13:  -0.1256                       
REMARK   3      S21:  -0.2232 S22:   0.0315 S23:  -0.0287                       
REMARK   3      S31:   0.0314 S32:  -0.0422 S33:   0.0339                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 215 THROUGH 298 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -14.5202   4.6989  11.6554              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0492 T22:   0.0765                                     
REMARK   3      T33:   0.1090 T12:   0.0029                                     
REMARK   3      T13:   0.0134 T23:  -0.0106                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9640 L22:   1.3649                                     
REMARK   3      L33:   0.6985 L12:   0.2343                                     
REMARK   3      L13:   0.3841 L23:  -0.1766                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0463 S12:   0.0439 S13:   0.0182                       
REMARK   3      S21:  -0.0516 S22:   0.0088 S23:  -0.2606                       
REMARK   3      S31:  -0.0465 S32:   0.0761 S33:  -0.0312                       
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 6S42 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-JUN-19.                  
REMARK 100 THE DEPOSITION ID IS D_1292103026.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 12-SEP-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : BESSY                              
REMARK 200  BEAMLINE                       : 14.1                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9184                             
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 : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 68322                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.400                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 41.960                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.1                               
REMARK 200  DATA REDUNDANCY                : 2.180                              
REMARK 200  R MERGE                    (I) : 0.04900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 12.7200                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.43                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 92.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.26000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 3.190                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 4K2A                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.07                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.87                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 3350, MGCL2, TRIS-HCL 7.5, PH 7.5,   
REMARK 280  VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 295K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,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        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       64.47250            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       31.97500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       64.47250            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       31.97500            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 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: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1860 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 11460 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -21.0 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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375 CL    CL A 411  LIES ON A SPECIAL POSITION.                          
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     THR A     2                                                      
REMARK 465     ILE A     3                                                      
REMARK 465     SER A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     ASP A     6                                                      
REMARK 465     ARG A   299                                                      
REMARK 465     HIS A   300                                                      
REMARK 465     ALA A   301                                                      
REMARK 465     ALA A   302                                                      
REMARK 465     LEU A   303                                                      
REMARK 465     GLU A   304                                                      
REMARK 465     HIS A   305                                                      
REMARK 465     HIS A   306                                                      
REMARK 465     HIS A   307                                                      
REMARK 465     HIS A   308                                                      
REMARK 465     HIS A   309                                                      
REMARK 465     HIS A   310                                                      
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     GLN A 298    CG   CD   OE1  NE2                                  
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   O    HOH A   847     O    HOH A   877              1.96            
REMARK 500   O    HOH A   894     O    HOH A   896              1.97            
REMARK 500   O    HOH A   789     O    HOH A   823              1.97            
REMARK 500   NE2  GLN A   140     O    HOH A   501              2.03            
REMARK 500   O    HOH A   699     O    HOH A   813              2.04            
REMARK 500   O    HOH A   809     O    HOH A   920              2.08            
REMARK 500   O    HOH A   796     O    HOH A   820              2.09            
REMARK 500   O    HOH A   502     O    HOH A   810              2.11            
REMARK 500   NH2  ARG A   145     O    HOH A   502              2.15            
REMARK 500   O    HOH A   807     O    HOH A   865              2.16            
REMARK 500   O    HOH A   516     O    HOH A   675              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A   560     O    HOH A   760     2556     1.74            
REMARK 500   O    HOH A   741     O    HOH A   801     4456     2.00            
REMARK 500   O    HOH A   760     O    HOH A   832     2556     2.07            
REMARK 500   O    HOH A   624     O    HOH A   831     2556     2.11            
REMARK 500   O    HOH A   850     O    HOH A   861     4456     2.15            
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    SER A  17     -153.28   -123.48                                   
REMARK 500    PRO A  39       56.39   -107.57                                   
REMARK 500    THR A  40     -154.52    -99.43                                   
REMARK 500    SER A  41     -168.09   -162.93                                   
REMARK 500    ASP A 103     -129.46     63.36                                   
REMARK 500    HIS A 139     -175.14     71.63                                   
REMARK 500    ALA A 244      -71.74   -132.75                                   
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 962        DISTANCE =  5.81 ANGSTROMS                       
REMARK 525    HOH A 963        DISTANCE =  5.82 ANGSTROMS                       
REMARK 525    HOH A 964        DISTANCE =  5.83 ANGSTROMS                       
REMARK 525    HOH A 965        DISTANCE =  6.13 ANGSTROMS                       
REMARK 525    HOH A 966        DISTANCE =  6.23 ANGSTROMS                       
REMARK 525    HOH A 967        DISTANCE =  6.28 ANGSTROMS                       
REMARK 525    HOH A 968        DISTANCE =  6.46 ANGSTROMS                       
REMARK 525    HOH A 969        DISTANCE =  7.46 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue HEZ A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue IOD A 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue IOD A 403                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue IOD A 405                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue IOD A 406                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue IOD A 407                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue IOD A 408                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue IOD A 409                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CL A 410                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CL A 411                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CL A 412                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4K2A   RELATED DB: PDB                                   
REMARK 900 WILD TYPE                                                            
DBREF  6S42 A    1   302  UNP    E2RV62   E2RV62_BRAEL     1    302             
SEQADV 6S42 LEU A   44  UNP  E2RV62    ILE    44 ENGINEERED MUTATION            
SEQADV 6S42 HIS A  102  UNP  E2RV62    GLN   102 ENGINEERED MUTATION            
SEQADV 6S42 LEU A  303  UNP  E2RV62              EXPRESSION TAG                 
SEQADV 6S42 GLU A  304  UNP  E2RV62              EXPRESSION TAG                 
SEQADV 6S42 HIS A  305  UNP  E2RV62              EXPRESSION TAG                 
SEQADV 6S42 HIS A  306  UNP  E2RV62              EXPRESSION TAG                 
SEQADV 6S42 HIS A  307  UNP  E2RV62              EXPRESSION TAG                 
SEQADV 6S42 HIS A  308  UNP  E2RV62              EXPRESSION TAG                 
SEQADV 6S42 HIS A  309  UNP  E2RV62              EXPRESSION TAG                 
SEQADV 6S42 HIS A  310  UNP  E2RV62              EXPRESSION TAG                 
SEQRES   1 A  310  MET THR ILE SER ALA ASP ILE SER LEU HIS HIS ARG ALA          
SEQRES   2 A  310  VAL LEU GLY SER THR MET ALA TYR ARG GLU THR GLY ARG          
SEQRES   3 A  310  SER ASP ALA PRO HIS VAL LEU PHE LEU HIS GLY ASN PRO          
SEQRES   4 A  310  THR SER SER TYR LEU TRP ARG ASN ILE MET PRO LEU VAL          
SEQRES   5 A  310  ALA PRO VAL GLY HIS CYS ILE ALA PRO ASP LEU ILE GLY          
SEQRES   6 A  310  TYR GLY GLN SER GLY LYS PRO ASP ILE SER TYR ARG PHE          
SEQRES   7 A  310  PHE ASP GLN ALA ASP TYR LEU ASP ALA LEU ILE ASP GLU          
SEQRES   8 A  310  LEU GLY ILE ALA SER ALA TYR LEU VAL ALA HIS ASP TRP          
SEQRES   9 A  310  GLY THR ALA LEU ALA PHE HIS LEU ALA ALA ARG ARG PRO          
SEQRES  10 A  310  GLN LEU VAL ARG GLY LEU ALA PHE MET GLU PHE ILE ARG          
SEQRES  11 A  310  PRO MET ARG ASP TRP SER ASP PHE HIS GLN HIS ASP ALA          
SEQRES  12 A  310  ALA ARG GLU THR PHE ARG LYS PHE ARG THR PRO GLY VAL          
SEQRES  13 A  310  GLY GLU ALA MET ILE LEU ASP ASN ASN ALA PHE VAL GLU          
SEQRES  14 A  310  ARG VAL LEU PRO GLY SER ILE LEU ARG THR LEU SER GLU          
SEQRES  15 A  310  GLU GLU MET ALA ALA TYR ARG ALA PRO PHE ALA THR ARG          
SEQRES  16 A  310  GLU SER ARG MET PRO THR LEU MET LEU PRO ARG GLU LEU          
SEQRES  17 A  310  PRO ILE ALA GLY GLU PRO ALA ASP VAL THR GLN ALA LEU          
SEQRES  18 A  310  THR ALA ALA HIS ALA ALA LEU ALA ALA SER THR TYR PRO          
SEQRES  19 A  310  LYS LEU LEU PHE VAL GLY SER PRO GLY ALA LEU VAL SER          
SEQRES  20 A  310  PRO ALA PHE ALA ALA GLU PHE ALA LYS THR LEU LYS HIS          
SEQRES  21 A  310  CYS ALA VAL ILE GLN LEU GLY ALA GLY GLY HIS TYR LEU          
SEQRES  22 A  310  GLN GLU ASP HIS PRO GLU ALA ILE GLY ARG SER VAL ALA          
SEQRES  23 A  310  GLY TRP ILE ALA GLY ILE GLU ALA ALA SER ALA GLN ARG          
SEQRES  24 A  310  HIS ALA ALA LEU GLU HIS HIS HIS HIS HIS HIS                  
HET    HEZ  A 401       8                                                       
HET    IOD  A 402       1                                                       
HET    IOD  A 403       1                                                       
HET    IOD  A 404       1                                                       
HET    IOD  A 405       1                                                       
HET    IOD  A 406       1                                                       
HET    IOD  A 407       1                                                       
HET    IOD  A 408       1                                                       
HET    IOD  A 409       1                                                       
HET     CL  A 410       1                                                       
HET     CL  A 411       1                                                       
HET     CL  A 412       1                                                       
HETNAM     HEZ HEXANE-1,6-DIOL                                                  
HETNAM     IOD IODIDE ION                                                       
HETNAM      CL CHLORIDE ION                                                     
FORMUL   2  HEZ    C6 H14 O2                                                    
FORMUL   3  IOD    8(I 1-)                                                      
FORMUL  11   CL    3(CL 1-)                                                     
FORMUL  14  HOH   *469(H2 O)                                                    
HELIX    1 AA1 SER A   41  ARG A   46  5                                   6    
HELIX    2 AA2 ILE A   48  ALA A   53  1                                   6    
HELIX    3 AA3 ARG A   77  LEU A   92  1                                  16    
HELIX    4 AA4 ASP A  103  ARG A  116  1                                  14    
HELIX    5 AA5 ASP A  134  PHE A  138  5                                   5    
HELIX    6 AA6 HIS A  141  ARG A  152  1                                  12    
HELIX    7 AA7 GLY A  155  LEU A  162  1                                   8    
HELIX    8 AA8 ASN A  165  ARG A  170  1                                   6    
HELIX    9 AA9 ARG A  170  SER A  175  1                                   6    
HELIX   10 AB1 SER A  181  ALA A  190  1                                  10    
HELIX   11 AB2 PRO A  191  ALA A  193  5                                   3    
HELIX   12 AB3 ARG A  195  SER A  197  5                                   3    
HELIX   13 AB4 ARG A  198  LEU A  208  1                                  11    
HELIX   14 AB5 PRO A  214  SER A  231  1                                  18    
HELIX   15 AB6 SER A  247  THR A  257  1                                  11    
HELIX   16 AB7 TYR A  272  HIS A  277  1                                   6    
HELIX   17 AB8 HIS A  277  ALA A  297  1                                  21    
SHEET    1 AA1 8 HIS A  10  VAL A  14  0                                        
SHEET    2 AA1 8 SER A  17  THR A  24 -1  O  SER A  17   N  VAL A  14           
SHEET    3 AA1 8 HIS A  57  PRO A  61 -1  O  CYS A  58   N  THR A  24           
SHEET    4 AA1 8 HIS A  31  LEU A  35  1  N  VAL A  32   O  ILE A  59           
SHEET    5 AA1 8 ALA A  97  HIS A 102  1  O  VAL A 100   N  LEU A  33           
SHEET    6 AA1 8 VAL A 120  MET A 126  1  O  ALA A 124   N  LEU A  99           
SHEET    7 AA1 8 LYS A 235  PRO A 242  1  O  LEU A 236   N  PHE A 125           
SHEET    8 AA1 8 CYS A 261  GLY A 269  1  O  LEU A 266   N  VAL A 239           
CISPEP   1 ASN A   38    PRO A   39          0       -12.31                     
CISPEP   2 GLU A  213    PRO A  214          0        -4.46                     
CISPEP   3 SER A  241    PRO A  242          0         4.45                     
SITE     1 AC1  7 ASP A 103  HIS A 139  PHE A 148  VAL A 171                    
SITE     2 AC1  7 SER A 175  HIS A 271  IOD A 402                               
SITE     1 AC2  5 ASN A  38  TRP A 104  PHE A 167  PRO A 205                    
SITE     2 AC2  5 HEZ A 401                                                     
SITE     1 AC3  1 ASN A 164                                                     
SITE     1 AC4  1 HOH A 853                                                     
SITE     1 AC5  1 ARG A  22                                                     
SITE     1 AC6  1 LYS A 150                                                     
SITE     1 AC7  1 ARG A 149                                                     
SITE     1 AC8  2 GLN A 265  GLY A 267                                          
SITE     1 AC9  5 HIS A  31  ALA A  95  SER A  96  HOH A 701                    
SITE     2 AC9  5 HOH A 899                                                     
SITE     1 AD1  3 GLU A 279  ALA A 280  HOH A 797                               
SITE     1 AD2  2 ARG A 133  HOH A 716                                          
CRYST1  128.945   63.950   46.053  90.00 106.27  90.00 C 1 2 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      0.007755  0.000000  0.002263        0.00000                         
SCALE2      0.000000  0.015637  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.022620        0.00000                         
TER    2334      GLN A 298                                                      
MASTER      451    0   12   17    8    0   14    6 2730    1    8   24          
END                                                                             

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Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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