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LongText Report for: 2O2G-pdb

Name Class
2O2G-pdb
HEADER    HYDROLASE                               29-NOV-06   2O2G              
TITLE     CRYSTAL STRUCTURE OF DIENELACTONE HYDROLASE (YP_324580.1)             
TITLE    2 FROM ANABAENA VARIABILIS ATCC 29413 AT 1.92 A RESOLUTION             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DIENELACTONE HYDROLASE;                                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ANABAENA VARIABILIS;                            
SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
SOURCE   4 GENE: YP_324580.1;                                                   
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID                               
KEYWDS    YP_324580.1, DIENELACTONE HYDROLASE, STRUCTURAL GENOMICS,             
KEYWDS   2 JOINT CENTER FOR STRUCTURAL GENOMICS, JCSG, PROTEIN                  
KEYWDS   3 STRUCTURE INITIATIVE, PSI-2                                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG)                           
REVDAT   1   19-DEC-06 2O2G    0                                                
JRNL        AUTH   JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG)                  
JRNL        TITL   CRYSTAL STRUCTURE OF DIENELACTONE HYDROLASE                  
JRNL        TITL 2 (YP_324580.1) FROM ANABAENA VARIABILIS ATCC 29413            
JRNL        TITL 3 AT 1.92 A RESOLUTION                                         
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. 1.92 ANGSTROMS.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0005                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD WITH PHASES                
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.92                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 39.16                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 91.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 14828                          
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) : 0.186                           
REMARK   3   R VALUE            (WORKING SET) : 0.183                           
REMARK   3   FREE R VALUE                     : 0.238                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 740                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH           : 1.92                         
REMARK   3   BIN RESOLUTION RANGE LOW            : 1.97                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 849                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 77.63                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2520                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 50                           
REMARK   3   BIN FREE R VALUE                    : 0.3450                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   ALL ATOMS                : 1822                                    
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 20.06                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 26.01                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.74000                                              
REMARK   3    B22 (A**2) : -1.24000                                             
REMARK   3    B33 (A**2) : -1.50000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.190         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.172         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.138         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 9.103         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.953                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.922                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1688 ; 0.015 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  1576 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2308 ; 1.688 ; 1.977       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  3644 ; 0.917 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   225 ; 3.660 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    68 ;31.827 ;23.824       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   261 ;10.201 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    11 ;15.158 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   269 ; 0.092 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1904 ; 0.006 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   325 ; 0.002 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   343 ; 0.214 ; 0.300       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  1619 ; 0.167 ; 0.300       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):   808 ; 0.175 ; 0.500       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  1012 ; 0.083 ; 0.500       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   216 ; 0.197 ; 0.500       
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):     7 ; 0.103 ; 0.300       
REMARK   3   SYMMETRY VDW OTHERS               (A):    58 ; 0.226 ; 0.300       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    16 ; 0.143 ; 0.500       
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):  1110 ; 2.115 ; 3.000       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   446 ; 0.620 ; 3.000       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1745 ; 2.977 ; 5.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   640 ; 5.410 ; 8.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   558 ; 6.990 ;11.000       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : 0                                 
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     7        A   222                          
REMARK   3    ORIGIN FOR THE GROUP (A):  32.1491   4.2548  15.1916              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1706 T22:  -0.1423                                     
REMARK   3      T33:  -0.1384 T12:  -0.0084                                     
REMARK   3      T13:   0.0055 T23:   0.0063                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1062 L22:   2.0487                                     
REMARK   3      L33:   1.8003 L12:  -0.6773                                     
REMARK   3      L13:   0.1588 L23:   0.3537                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0565 S12:  -0.0549 S13:  -0.0105                       
REMARK   3      S21:   0.0035 S22:   0.0985 S23:   0.0002                       
REMARK   3      S31:  -0.0339 S32:   0.0407 S33:  -0.0420                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: 1. HYDROGENS HAVE BEEN ADDED IN THE       
REMARK   3  RIDING POSITIONS. 2. ATOM RECORD CONTAINS RESIDUAL B FACTORS        
REMARK   3  ONLY. 3. A MET-INHIBITION PROTOCOL WAS USED FOR                     
REMARK   3  SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE       
REMARK   3  OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO        
REMARK   3  0.70 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO             
REMARK   3  PARTIAL S-MET INCORPORATION. 4. TWO SULFATE MOLECULES FROM          
REMARK   3  CRYSTALLIZATION SOLUTION AND TWO ETHYLENE GLYCOL MOLECULES          
REMARK   3  (CRYOPROTECTANT) ARE INCLUDED IN THE MODEL. 5. ELECTRON             
REMARK   3  DENSITY CORRESPONDING TO RESIDUES 1-6 WAS DISORDERED AND THESE      
REMARK   3  RESIDUES WERE NOT MODELED.                                          
REMARK   4                                                                      
REMARK   4 2O2G COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-NOV-2006.                
REMARK 100 THE RCSB ID CODE IS RCSB040602.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 19-OCT-2006                        
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 9.50                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 23-ID-D                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.94645, 0.97942, 0.97921          
REMARK 200  MONOCHROMATOR                  : SI(111) DOUBLE CRYSTAL             
REMARK 200                                   MONOCHROMATOR                      
REMARK 200  OPTICS                         : ADJUSTABLE FOCUSING MIRRORS        
REMARK 200                                   IN K-B GEOMETRY                    
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR MAR300                         
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 14877                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.920                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 39.163                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.0                               
REMARK 200  DATA REDUNDANCY                : 3.900                              
REMARK 200  R MERGE                    (I) : 0.07000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 9.6000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.92                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.99                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 81.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.27500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 2.857                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: MAD                                            
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD                          
REMARK 200 SOFTWARE USED: SHELXD, AUTOSHARP                                     
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.41                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.10                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.26M (NH4)2SO4, 0.2M NACL, 0.1M         
REMARK 280  CHES PH 9.5, VAPOR DIFFUSION, SITTING DROP, NANODROP,               
REMARK 280  TEMPERATURE 277K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   1/2-X,-Y,1/2+Z                                          
REMARK 290       3555   -X,1/2+Y,1/2-Z                                          
REMARK 290       4555   1/2+X,1/2-Y,-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       23.94750            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       33.99900            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       31.23250            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       33.99900            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       23.94750            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       31.23250            
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 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT             
REMARK 300 WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR                     
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).                
REMARK 350                                                                      
REMARK 350 GENERATING THE BIOMOLECULE                                           
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 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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A     0                                                      
REMARK 465     MSE A     1                                                      
REMARK 465     ASP A     2                                                      
REMARK 465     ARG A     3                                                      
REMARK 465     THR A     4                                                      
REMARK 465     LEU A     5                                                      
REMARK 465     THR A     6                                                      
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     HIS A   7    CB    CG    ND1   CD2   CE1   NE2                   
REMARK 470     GLN A   8    CG    CD    OE1   NE2                               
REMARK 470     LYS A  22    CD    CE    NZ                                      
REMARK 470     GLU A  78    CD    OE1   OE2                                     
REMARK 470     ARG A  82    CD    NE    CZ    NH1   NH2                         
REMARK 470     GLU A 136    CG    CD    OE1   OE2                               
REMARK 470     LEU A 171    CG    CD1   CD2                                     
REMARK 470     ARG A 222    NE    CZ    NH1   NH2                               
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                             
REMARK 500   OE2  GLU A    11     ND2  ASN A    26              2.18            
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),F6.3)                  
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991                                
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    ASN A  26   CB    ASN A  26   CG     0.088                        
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 370216   RELATED DB: TARGETDB                            
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION                      
REMARK 999 TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED                         
REMARK 999 WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0)                         
REMARK 999 FOLLOWED BY THE TARGET SEQUENCE.                                     
DBREF  2O2G A    1   222  UNP    Q3M5Q1   Q3M5Q1_ANAVT     1    222             
SEQADV 2O2G GLY A    0  UNP  Q3M5Q1              LEADER SEQUENCE                
SEQADV 2O2G MSE A    1  UNP  Q3M5Q1    MET     1 MODIFIED RESIDUE               
SEQADV 2O2G MSE A  176  UNP  Q3M5Q1    MET   176 MODIFIED RESIDUE               
SEQADV 2O2G MSE A  218  UNP  Q3M5Q1    MET   218 MODIFIED RESIDUE               
SEQRES   1 A  223  GLY MSE ASP ARG THR LEU THR HIS GLN PRO GLN GLU TYR          
SEQRES   2 A  223  ALA VAL SER VAL SER VAL GLY GLU VAL LYS LEU LYS GLY          
SEQRES   3 A  223  ASN LEU VAL ILE PRO ASN GLY ALA THR GLY ILE VAL LEU          
SEQRES   4 A  223  PHE ALA HIS GLY SER GLY SER SER ARG TYR SER PRO ARG          
SEQRES   5 A  223  ASN ARG TYR VAL ALA GLU VAL LEU GLN GLN ALA GLY LEU          
SEQRES   6 A  223  ALA THR LEU LEU ILE ASP LEU LEU THR GLN GLU GLU GLU          
SEQRES   7 A  223  GLU ILE ASP LEU ARG THR ARG HIS LEU ARG PHE ASP ILE          
SEQRES   8 A  223  GLY LEU LEU ALA SER ARG LEU VAL GLY ALA THR ASP TRP          
SEQRES   9 A  223  LEU THR HIS ASN PRO ASP THR GLN HIS LEU LYS VAL GLY          
SEQRES  10 A  223  TYR PHE GLY ALA SER THR GLY GLY GLY ALA ALA LEU VAL          
SEQRES  11 A  223  ALA ALA ALA GLU ARG PRO GLU THR VAL GLN ALA VAL VAL          
SEQRES  12 A  223  SER ARG GLY GLY ARG PRO ASP LEU ALA PRO SER ALA LEU          
SEQRES  13 A  223  PRO HIS VAL LYS ALA PRO THR LEU LEU ILE VAL GLY GLY          
SEQRES  14 A  223  TYR ASP LEU PRO VAL ILE ALA MSE ASN GLU ASP ALA LEU          
SEQRES  15 A  223  GLU GLN LEU GLN THR SER LYS ARG LEU VAL ILE ILE PRO          
SEQRES  16 A  223  ARG ALA SER HIS LEU PHE GLU GLU PRO GLY ALA LEU THR          
SEQRES  17 A  223  ALA VAL ALA GLN LEU ALA SER GLU TRP PHE MSE HIS TYR          
SEQRES  18 A  223  LEU ARG                                                      
MODRES 2O2G MSE A  176  MET  SELENOMETHIONINE                                   
MODRES 2O2G MSE A  218  MET  SELENOMETHIONINE                                   
HET    MSE  A 176       8                                                       
HET    MSE  A 218      13                                                       
HET    SO4      1       5                                                       
HET    SO4      2       5                                                       
HET    EDO      3       4                                                       
HET    EDO      4       4                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
HETNAM     SO4 SULFATE ION                                                      
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   1  MSE    2(C5 H11 N1 O2 SE1)                                          
FORMUL   2  SO4    2(O4 S1 2-)                                                  
FORMUL   4  EDO    2(C2 H6 O2)                                                  
FORMUL   6  HOH   *168(H2 O1)                                                   
HELIX    1   1 SER A   49  ALA A   62  1                                  14    
HELIX    2   2 THR A   73  ARG A   84  1                                  12    
HELIX    3   3 ASP A   89  ASN A  107  1                                  19    
HELIX    4   4 SER A  121  ARG A  134  1                                  14    
HELIX    5   5 ARG A  147  ALA A  151  5                                   5    
HELIX    6   6 ALA A  154  VAL A  158  5                                   5    
HELIX    7   7 ASP A  170  LEU A  184  1                                  15    
HELIX    8   8 GLY A  204  LEU A  221  1                                  18    
SHEET    1   A 8 GLU A  11  VAL A  18  0                                        
SHEET    2   A 8 VAL A  21  VAL A  28 -1  O  VAL A  21   N  VAL A  18           
SHEET    3   A 8 ALA A  65  ILE A  69 -1  O  LEU A  68   N  ASN A  26           
SHEET    4   A 8 GLY A  35  ALA A  40  1  N  GLY A  35   O  ALA A  65           
SHEET    5   A 8 LYS A 114  ALA A 120  1  O  GLY A 116   N  LEU A  38           
SHEET    6   A 8 VAL A 138  ARG A 144  1  O  GLN A 139   N  VAL A 115           
SHEET    7   A 8 THR A 162  GLY A 167  1  O  ILE A 165   N  SER A 143           
SHEET    8   A 8 LYS A 188  ILE A 193  1  O  ARG A 189   N  LEU A 164           
CRYST1   47.895   62.465   67.998  90.00  90.00  90.00 P 21 21 21    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      0.020879  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.016009  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014706        0.00000                         
TER    1637      ARG A 222                                                      
MASTER      315    0    6    8    8    0    0    6 1822    1   39   18          
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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