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LongText Report for: 4AO6-pdb

Name Class
4AO6-pdb
HEADER    HYDROLASE                               23-MAR-12   4AO6              
TITLE     NATIVE STRUCTURE OF A NOVEL COLD-ADAPTED ESTERASE FROM AN             
TITLE    2 ARCTIC INTERTIDAL METAGENOMIC LIBRARY                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ESTERASE;                                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES;                                                     
COMPND   5 OTHER_DETAILS: A HIS-TAGGED CONSTRUCT                                
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: UNIDENTIFIED;                                   
SOURCE   3 ORGANISM_TAXID: 32644;                                               
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 83333;                                      
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: K-12;                                      
SOURCE   7 EXPRESSION_SYSTEM_VARIANT: M15 (PREP4);                              
SOURCE   8 OTHER_DETAILS: FROM A METAGENOMIC LIBRARY FROM INTERTIDAL ZONE AT    
SOURCE   9  SVALBARD ARCHIPELAGO                                                
KEYWDS    HYDROLASE, THERMO LABEL                                               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.FU,H.-K.S.LEIROS,D.D.PASCALE,K.A.JOHNSON,H.M.BLENCKE,B.LANDFALD     
REVDAT   1   08-AUG-12 4AO6    0                                                
JRNL        AUTH   J.FU,H.-K.S.LEIROS,D.DE PASCALE,K.A.JOHNSON,H.M.BLENCKE,     
JRNL        AUTH 2 B.LANDFALD                                                   
JRNL        TITL   FUNCTIONAL AND STRUCTURAL STUDIES OF A NOVEL COLD-ADAPTED    
JRNL        TITL 2 ESTERASE FROM AN ARCTIC INTERTIDAL METAGENOMIC LIBRARY.      
JRNL        REF    APPL.MICROBIOL.BIOTECHNOL.                 2012              
JRNL        REFN                   ESSN 1432-0614                               
JRNL        PMID   22832985                                                     
JRNL        DOI    10.1007/S00253-012-4276-9                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.60 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0102                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 25.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.48                          
REMARK   3   NUMBER OF REFLECTIONS             : 26718                          
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) : 0.18877                         
REMARK   3   R VALUE            (WORKING SET) : 0.18715                         
REMARK   3   FREE R VALUE                     : 0.21947                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 1420                            
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) : 1.600                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.642                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1869                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 95.87                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.285                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 104                          
REMARK   3   BIN FREE R VALUE                    : 0.271                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1743                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 110                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 31.423                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.25                                                 
REMARK   3    B22 (A**2) : -0.59                                                
REMARK   3    B33 (A**2) : 0.34                                                 
REMARK   3    B12 (A**2) : 0.00                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.094         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.094         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.066         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.172         
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.967                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.954                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1764 ; 0.011 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2396 ; 1.368 ; 1.963       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   231 ; 5.178 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    68 ;36.453 ;23.676       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   294 ;12.921 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    11 ;10.113 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   263 ; 0.095 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1329 ; 0.006 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
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):  1121 ; 0.803 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1791 ; 1.415 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   643 ; 1.821 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   604 ; 2.872 ; 4.500       
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     5        A   247                          
REMARK   3    ORIGIN FOR THE GROUP (A):  35.5780  16.6247  14.9207              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0461 T22:   0.0354                                     
REMARK   3      T33:   0.0513 T12:   0.0002                                     
REMARK   3      T13:   0.0050 T23:   0.0127                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2308 L22:   2.3145                                     
REMARK   3      L33:   0.9728 L12:   0.7021                                     
REMARK   3      L13:   0.3946 L23:   0.2543                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0777 S12:  -0.0252 S13:   0.1732                       
REMARK   3      S21:  -0.2277 S22:  -0.0031 S23:  -0.0876                       
REMARK   3      S31:  -0.1664 S32:   0.0281 S33:   0.0808                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3   RIDING POSITIONS.                                                  
REMARK   4                                                                      
REMARK   4 4AO6 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 23-MAR-12.                  
REMARK 100 THE PDBE ID CODE IS EBI-51838.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID29                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.976                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD (QUANTUM 315R)                 
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : XDS, SCALA                         
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28142                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.60                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY                : 3.2                                
REMARK 200  R MERGE                    (I) : 0.02                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 0.00                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.64                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.7                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.49                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 2.20                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NONE                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 34.02                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.86                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 26-30% POLYETHYLENE GLYCOL               
REMARK 280  (PEG) 3350, 3% GLYCEROL  0.1 M SODIUM MALONATE PH 7.0               
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2                        
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       27.93000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       34.93500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       27.93000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       34.93500            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1380 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 18560 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -7.7 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 -1.000000  0.000000  0.000000       55.86000            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A   -11                                                      
REMARK 465     ARG A   -10                                                      
REMARK 465     GLY A    -9                                                      
REMARK 465     SER A    -8                                                      
REMARK 465     HIS A    -7                                                      
REMARK 465     HIS A    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     GLY A    -1                                                      
REMARK 465     SER A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     ARG A     2                                                      
REMARK 465     HIS A     3                                                      
REMARK 465     GLN A     4                                                      
REMARK 465     GLY A    52                                                      
REMARK 465     GLY A    53                                                      
REMARK 465     THR A    54                                                      
REMARK 465     THR A    55                                                      
REMARK 465     HIS A    56                                                      
REMARK 465     LYS A    57                                                      
REMARK 465     LYS A    58                                                      
REMARK 465     VAL A    59                                                      
REMARK 465     HIS A    84                                                      
REMARK 465     GLY A    85                                                      
REMARK 465     GLU A    86                                                      
REMARK 465     ARG A    87                                                      
REMARK 465     ALA A    88                                                      
REMARK 465     SER A    89                                                      
REMARK 465     VAL A    90                                                      
REMARK 465     GLN A    91                                                      
REMARK 465     ALA A    92                                                      
REMARK 465     GLY A    93                                                      
REMARK 465     ARG A    94                                                      
REMARK 465     GLU A    95                                                      
REMARK 465     PRO A    96                                                      
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     MET A    5   CB   CG   SD   CE                                   
REMARK 480     GLU A   12   CG   CD   OE1  OE2                                  
REMARK 480     ASP A   27   CG   OD1  OD2                                       
REMARK 480     GLU A   40   CB   CG   CD   OE1  OE2                             
REMARK 480     ASP A   44   OD2                                                 
REMARK 480     TYR A   61   CE2                                                 
REMARK 480     GLU A   63   OE1                                                 
REMARK 480     PRO A   82   O                                                   
REMARK 480     GLU A  171   OE2                                                 
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   CD   GLU A    12     OE2  GLU A    12     2665     1.98            
REMARK 500   OE2  GLU A    12     OE2  GLU A    12     2665     1.12            
REMARK 500   O    HOH A  2077     O    HOH A  2077     2655     1.20            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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    MET A   5   CA    MET A   5   CB      0.153                       
REMARK 500    GLU A  12   CB    GLU A  12   CG      0.204                       
REMARK 500    ASP A  27   CB    ASP A  27   CG     -0.238                       
REMARK 500    TYR A  61   CE2   TYR A  61   CZ      0.147                       
REMARK 500    GLU A  63   CD A  GLU A  63   OE1A   -0.087                       
REMARK 500    GLU A 171   CD    GLU A 171   OE2    -0.287                       
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    MET A   5   N   -  CA  -  CB  ANGL. DEV. = -19.6 DEGREES          
REMARK 500    GLU A  63   CG  -  CD  -  OE1 ANGL. DEV. = -12.7 DEGREES          
REMARK 500    GLU A  63   OE1 -  CD  -  OE2 ANGL. DEV. =  11.4 DEGREES          
REMARK 500    GLU A 171   CG  -  CD  -  OE2 ANGL. DEV. =  37.1 DEGREES          
REMARK 500    GLU A 171   OE1 -  CD  -  OE2 ANGL. DEV. = -47.5 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    ASN A   8      111.09     72.22                                   
REMARK 500    LYS A  10      128.53     83.24                                   
REMARK 500    LEU A  15     -121.57     61.14                                   
REMARK 500    ASP A  27       43.72     39.22                                   
REMARK 500    GLU A  40      133.52    171.94                                   
REMARK 500    SER A 144     -116.02     64.05                                   
REMARK 500    LYS A 158        0.38    -68.98                                   
REMARK 500    PHE A 235      -84.34   -100.08                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    ASP A  44         0.10    SIDE CHAIN                              
REMARK 500    GLU A 171         0.07    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4AO7   RELATED DB: PDB                                   
REMARK 900  ZINC BOUND STRUCTURE OF A NOVEL COLD-ADAPTED ESTERASE               
REMARK 900   FROM AN ARCTIC INTERTIDAL METAGENOMIC LIBRARY                      
REMARK 900 RELATED ID: 4AO8   RELATED DB: PDB                                   
REMARK 900  PEG-BOUND COMPLEX OF A NOVEL COLD-ADAPTED ESTERASE                  
REMARK 900  FROM AN ARCTIC INTERTIDAL METAGENOMIC LIBRARY                       
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 RESIDUES MRGSHHHHHHGS ARE THE N-TERMINAL HIS TAG                     
DBREF  4AO6 A    1   247  PDB    4AO6     4AO6             1    247             
SEQADV 4AO6 MET A  -11  PDB  4AO6                EXPRESSION TAG                 
SEQADV 4AO6 ARG A  -10  PDB  4AO6                EXPRESSION TAG                 
SEQADV 4AO6 GLY A   -9  PDB  4AO6                EXPRESSION TAG                 
SEQADV 4AO6 SER A   -8  PDB  4AO6                EXPRESSION TAG                 
SEQADV 4AO6 HIS A   -7  PDB  4AO6                EXPRESSION TAG                 
SEQADV 4AO6 HIS A   -6  PDB  4AO6                EXPRESSION TAG                 
SEQADV 4AO6 HIS A   -5  PDB  4AO6                EXPRESSION TAG                 
SEQADV 4AO6 HIS A   -4  PDB  4AO6                EXPRESSION TAG                 
SEQADV 4AO6 HIS A   -3  PDB  4AO6                EXPRESSION TAG                 
SEQADV 4AO6 HIS A   -2  PDB  4AO6                EXPRESSION TAG                 
SEQADV 4AO6 GLY A   -1  PDB  4AO6                EXPRESSION TAG                 
SEQADV 4AO6 SER A    0  PDB  4AO6                EXPRESSION TAG                 
SEQRES   1 A  259  MET ARG GLY SER HIS HIS HIS HIS HIS HIS GLY SER MET          
SEQRES   2 A  259  ARG HIS GLN MET SER TRP ASN GLY LYS ASP GLU ARG LYS          
SEQRES   3 A  259  LEU SER VAL GLN GLU ARG GLY PHE SER LEU GLU VAL ASP          
SEQRES   4 A  259  GLY ARG THR VAL PRO GLY VAL TYR TRP SER PRO ALA GLU          
SEQRES   5 A  259  GLY SER SER ASP ARG LEU VAL LEU LEU GLY HIS GLY GLY          
SEQRES   6 A  259  THR THR HIS LYS LYS VAL GLU TYR ILE GLU GLN VAL ALA          
SEQRES   7 A  259  LYS LEU LEU VAL GLY ARG GLY ILE SER ALA MET ALA ILE          
SEQRES   8 A  259  ASP GLY PRO GLY HIS GLY GLU ARG ALA SER VAL GLN ALA          
SEQRES   9 A  259  GLY ARG GLU PRO THR ASP VAL VAL GLY LEU ASP ALA PHE          
SEQRES  10 A  259  PRO ARG MET TRP HIS GLU GLY GLY GLY THR ALA ALA VAL          
SEQRES  11 A  259  ILE ALA ASP TRP ALA ALA ALA LEU ASP PHE ILE GLU ALA          
SEQRES  12 A  259  GLU GLU GLY PRO ARG PRO THR GLY TRP TRP GLY LEU SER          
SEQRES  13 A  259  MET GLY THR MET MET GLY LEU PRO VAL THR ALA SER ASP          
SEQRES  14 A  259  LYS ARG ILE LYS VAL ALA LEU LEU GLY LEU MET GLY VAL          
SEQRES  15 A  259  GLU GLY VAL ASN GLY GLU ASP LEU VAL ARG LEU ALA PRO          
SEQRES  16 A  259  GLN VAL THR CYS PRO VAL ARG TYR LEU LEU GLN TRP ASP          
SEQRES  17 A  259  ASP GLU LEU VAL SER LEU GLN SER GLY LEU GLU LEU PHE          
SEQRES  18 A  259  GLY LYS LEU GLY THR LYS GLN LYS THR LEU HIS VAL ASN          
SEQRES  19 A  259  PRO GLY LYS HIS SER ALA VAL PRO THR TRP GLU MET PHE          
SEQRES  20 A  259  ALA GLY THR VAL ASP TYR LEU ASP GLN ARG LEU LYS              
FORMUL   2  HOH   *110(H2 O)                                                    
HELIX    1   1 GLU A   60  ARG A   72  1                                  13    
HELIX    2   2 ASP A   98  LEU A  102  5                                   5    
HELIX    3   3 ALA A  104  GLY A  112  1                                   9    
HELIX    4   4 GLY A  113  GLY A  134  1                                  22    
HELIX    5   5 SER A  144  ASP A  157  1                                  14    
HELIX    6   6 ASN A  174  ALA A  182  1                                   9    
HELIX    7   7 PRO A  183  VAL A  185  5                                   3    
HELIX    8   8 SER A  201  LEU A  212  1                                  12    
HELIX    9   9 PRO A  230  PHE A  235  1                                   6    
HELIX   10  10 PHE A  235  LEU A  246  1                                  12    
SHEET    1  AA 2 SER A   6  TRP A   7  0                                        
SHEET    2  AA 2 VAL A  17  VAL A  26 -1  O  SER A  23   N  SER A   6           
SHEET    1  AB 2 GLU A  12  LYS A  14  0                                        
SHEET    2  AB 2 VAL A  17  VAL A  26 -1  O  VAL A  17   N  LYS A  14           
SHEET    1  AC 9 LYS A 217  ASN A 222  0                                        
SHEET    2  AC 9 VAL A 189  GLN A 194  1  O  VAL A 189   N  THR A 218           
SHEET    3  AC 9 ILE A 160  GLY A 166  1  O  ALA A 163   N  ARG A 190           
SHEET    4  AC 9 THR A 138  GLY A 142  1  O  THR A 138   N  LYS A 161           
SHEET    5  AC 9 ARG A  45  GLY A  50  1  O  LEU A  46   N  GLY A 139           
SHEET    6  AC 9 ILE A  74  ILE A  79  1  O  SER A  75   N  VAL A  47           
SHEET    7  AC 9 ARG A  29  PRO A  38 -1  O  VAL A  34   N  ALA A  78           
SHEET    8  AC 9 VAL A  17  VAL A  26 -1  O  GLN A  18   N  SER A  37           
SHEET    9  AC 9 GLU A  12  LYS A  14 -1  O  GLU A  12   N  GLU A  19           
SHEET    1  AD 9 LYS A 217  ASN A 222  0                                        
SHEET    2  AD 9 VAL A 189  GLN A 194  1  O  VAL A 189   N  THR A 218           
SHEET    3  AD 9 ILE A 160  GLY A 166  1  O  ALA A 163   N  ARG A 190           
SHEET    4  AD 9 THR A 138  GLY A 142  1  O  THR A 138   N  LYS A 161           
SHEET    5  AD 9 ARG A  45  GLY A  50  1  O  LEU A  46   N  GLY A 139           
SHEET    6  AD 9 ILE A  74  ILE A  79  1  O  SER A  75   N  VAL A  47           
SHEET    7  AD 9 ARG A  29  PRO A  38 -1  O  VAL A  34   N  ALA A  78           
SHEET    8  AD 9 VAL A  17  VAL A  26 -1  O  GLN A  18   N  SER A  37           
SHEET    9  AD 9 SER A   6  TRP A   7 -1  O  SER A   6   N  SER A  23           
CISPEP   1 ASN A    8    GLY A    9          0        -5.68                     
CISPEP   2 GLU A   40    GLY A   41          0        -1.05                     
CRYST1   55.860   69.870   54.060  90.00  90.00  90.00 P 21 21 2     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      0.017902  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014312  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.018498        0.00000                         
TER    1744      LYS A 247                                                      
MASTER      435    0    0   10   22    0    0    6 1853    1    0   20          
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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