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Database: PDB
Entry: 3GNS
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Original site: 3GNS 
HEADER    OXIDOREDUCTASE                          18-MAR-09   3GNS              
TITLE     CRYSTAL STRUCTURE OF THE STAPHYLOCOCCUS AUREUS ENOYL-ACYL CARRIER     
TITLE    2 PROTEIN REDUCTASE (FABI) IN APO FORM (ONE MOLECULE IN AU)            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH];             
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 1.3.1.9;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS;                          
SOURCE   3 ORGANISM_TAXID: 1280;                                                
SOURCE   4 STRAIN: MRSA252;                                                     
SOURCE   5 GENE: FABI;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28A                                    
KEYWDS    OXIDOREDUCTASE, ROSSMANN FOLD, ENOYL REDUCTASE                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.PRIYADARSHI,K.Y.HWANG                                               
REVDAT   2   12-FEB-14 3GNS    1       JRNL   VERSN                             
REVDAT   1   20-OCT-09 3GNS    0                                                
JRNL        AUTH   A.PRIYADARSHI,E.E.KIM,K.Y.HWANG                              
JRNL        TITL   STRUCTURAL INSIGHTS INTO STAPHYLOCOCCUS AUREUS ENOYL-ACP     
JRNL        TITL 2 REDUCTASE (FABI), IN COMPLEX WITH NADP AND TRICLOSAN         
JRNL        REF    PROTEINS                      V.  78   480 2010              
JRNL        REFN                   ISSN 0887-3585                               
JRNL        PMID   19768684                                                     
JRNL        DOI    10.1002/PROT.22581                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.71 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
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) : 2.71                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 37.66                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 91.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 7261                           
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) : 0.215                           
REMARK   3   R VALUE            (WORKING SET) : 0.211                           
REMARK   3   FREE R VALUE                     : 0.289                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.500                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 347                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.71                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.77                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 297                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 52.88                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3580                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 15                           
REMARK   3   BIN FREE R VALUE                    : 0.4520                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1704                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 1                                       
REMARK   3   SOLVENT ATOMS            : 11                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 43.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 42.51                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.30000                                             
REMARK   3    B22 (A**2) : -0.50000                                             
REMARK   3    B33 (A**2) : 0.60000                                              
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): 1.191         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.396         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.332         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 17.010        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.921                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.868                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1720 ; 0.048 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2320 ; 3.860 ; 1.975       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   217 ;14.036 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    75 ;38.950 ;25.467       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   316 ;26.358 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     8 ;31.784 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   274 ; 0.309 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1258 ; 0.013 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   982 ; 0.366 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  1162 ; 0.370 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   101 ; 0.282 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):     1 ; 0.189 ; 0.200       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    56 ; 0.447 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     4 ; 0.979 ; 0.200       
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):  1091 ; 1.765 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1749 ; 3.239 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   638 ; 4.598 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   571 ; 7.319 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
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  : NULL                                       
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 RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 3GNS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 25-MAR-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB052091.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 08-MAY-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PAL/PLS                            
REMARK 200  BEAMLINE                       : 6C1                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.000                              
REMARK 200  MONOCHROMATOR                  : GRAPHITE                           
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 270                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 7261                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.0                               
REMARK 200  DATA REDUNDANCY                : 8.000                              
REMARK 200  R MERGE                    (I) : 0.08000                            
REMARK 200  R SYM                      (I) : 0.28000                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 19.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.80                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 56.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.13000                            
REMARK 200  R SYM FOR SHELL            (I) : 0.28000                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.950                              
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: 2PD3                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.39                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.58                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 10~15% PEG 400, 0.1M TRIS PH 8.3~8.5,    
REMARK 280  4% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K        
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 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,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z+1/2                                     
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       35.43850            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       37.35800            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       55.32600            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       35.43850            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       37.35800            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       55.32600            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       35.43850            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       37.35800            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       55.32600            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       35.43850            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       37.35800            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       55.32600            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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: TETRAMERIC                        
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        0.00000            
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 350   BIOMT1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 3510 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 19520 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -20.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2 -1.000000  0.000000  0.000000        0.00000            
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     ALA A    95                                                      
REMARK 465     PHE A    96                                                      
REMARK 465     ALA A    97                                                      
REMARK 465     ASN A    98                                                      
REMARK 465     MET A    99                                                      
REMARK 465     GLU A   100                                                      
REMARK 465     ASP A   101                                                      
REMARK 465     LEU A   102                                                      
REMARK 465     ARG A   103                                                      
REMARK 465     GLY A   104                                                      
REMARK 465     ARG A   105                                                      
REMARK 465     PHE A   106                                                      
REMARK 465     SER A   107                                                      
REMARK 465     GLU A   108                                                      
REMARK 465     THR A   109                                                      
REMARK 465     SER A   110                                                      
REMARK 465     ARG A   111                                                      
REMARK 465     GLU A   112                                                      
REMARK 465     GLY A   113                                                      
REMARK 465     PHE A   114                                                      
REMARK 465     LEU A   115                                                      
REMARK 465     LEU A   116                                                      
REMARK 465     ALA A   117                                                      
REMARK 465     GLY A   149                                                      
REMARK 465     GLY A   150                                                      
REMARK 465     GLU A   151                                                      
REMARK 465     PHE A   152                                                      
REMARK 465     ALA A   153                                                      
REMARK 465     VAL A   154                                                      
REMARK 465     GLN A   155                                                      
REMARK 465     ASN A   156                                                      
REMARK 465     SER A   197                                                      
REMARK 465     ALA A   198                                                      
REMARK 465     LYS A   199                                                      
REMARK 465     GLY A   200                                                      
REMARK 465     VAL A   201                                                      
REMARK 465     GLY A   202                                                      
REMARK 465     GLY A   203                                                      
REMARK 465     PHE A   204                                                      
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   C    TYR A   157     OD1  ASN A   158              1.79            
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    VAL A  24   CB    VAL A  24   CG2     0.148                       
REMARK 500    LYS A  26   CD    LYS A  26   CE      0.197                       
REMARK 500    PHE A  37   CZ    PHE A  37   CE2    -0.118                       
REMARK 500    LYS A  46   CD    LYS A  46   CE      0.206                       
REMARK 500    GLU A  47   CB    GLU A  47   CG      0.116                       
REMARK 500    GLU A  53   CG    GLU A  53   CD      0.132                       
REMARK 500    GLU A  53   CD    GLU A  53   OE1     0.077                       
REMARK 500    GLU A  71   CG    GLU A  71   CD      0.134                       
REMARK 500    GLU A  72   CG    GLU A  72   CD      0.139                       
REMARK 500    GLU A  72   CD    GLU A  72   OE2     0.067                       
REMARK 500    VAL A  90   CB    VAL A  90   CG2    -0.126                       
REMARK 500    GLU A 131   CG    GLU A 131   CD      0.105                       
REMARK 500    GLU A 131   CD    GLU A 131   OE2     0.095                       
REMARK 500    GLU A 138   CG    GLU A 138   CD      0.099                       
REMARK 500    LEU A 148   CG    LEU A 148   CD1     0.233                       
REMARK 500    LEU A 148   CG    LEU A 148   CD2     0.255                       
REMARK 500    VAL A 171   CB    VAL A 171   CG2    -0.136                       
REMARK 500    TYR A 173   CB    TYR A 173   CG      0.131                       
REMARK 500    TYR A 173   CG    TYR A 173   CD2     0.104                       
REMARK 500    TYR A 173   CG    TYR A 173   CD1     0.104                       
REMARK 500    ASN A 182   CB    ASN A 182   CG     -0.141                       
REMARK 500    ILE A 183   CA    ILE A 183   CB     -0.159                       
REMARK 500    ALA A 187   N     ALA A 187   CA      0.126                       
REMARK 500    GLU A 213   CB    GLU A 213   CG      0.134                       
REMARK 500    VAL A 224   CB    VAL A 224   CG2    -0.135                       
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    LEU A   4   CB  -  CA  -  C   ANGL. DEV. = -13.8 DEGREES          
REMARK 500    ASP A  29   CB  -  CG  -  OD2 ANGL. DEV. =   5.8 DEGREES          
REMARK 500    LEU A  35   CA  -  CB  -  CG  ANGL. DEV. =  14.7 DEGREES          
REMARK 500    ARG A  43   NE  -  CZ  -  NH1 ANGL. DEV. =   3.7 DEGREES          
REMARK 500    LEU A  52   CB  -  CG  -  CD2 ANGL. DEV. =  10.9 DEGREES          
REMARK 500    LEU A  62   CB  -  CG  -  CD1 ANGL. DEV. =  12.4 DEGREES          
REMARK 500    ASP A  83   CB  -  CG  -  OD2 ANGL. DEV. =   5.7 DEGREES          
REMARK 500    VAL A  84   CB  -  CA  -  C   ANGL. DEV. = -15.7 DEGREES          
REMARK 500    VAL A  84   CG1 -  CB  -  CG2 ANGL. DEV. =   9.9 DEGREES          
REMARK 500    ILE A  87   CG1 -  CB  -  CG2 ANGL. DEV. = -14.0 DEGREES          
REMARK 500    VAL A  90   CG1 -  CB  -  CG2 ANGL. DEV. = -10.2 DEGREES          
REMARK 500    LEU A 148   CB  -  CG  -  CD1 ANGL. DEV. = -14.6 DEGREES          
REMARK 500    LEU A 148   CB  -  CG  -  CD2 ANGL. DEV. =  14.8 DEGREES          
REMARK 500    VAL A 159   N   -  CA  -  C   ANGL. DEV. =  23.1 DEGREES          
REMARK 500    MET A 160   CB  -  CA  -  C   ANGL. DEV. =  12.7 DEGREES          
REMARK 500    MET A 160   N   -  CA  -  CB  ANGL. DEV. = -11.5 DEGREES          
REMARK 500    VAL A 162   CB  -  CA  -  C   ANGL. DEV. = -16.1 DEGREES          
REMARK 500    ALA A 163   CB  -  CA  -  C   ANGL. DEV. = -16.0 DEGREES          
REMARK 500    LYS A 164   CA  -  C   -  N   ANGL. DEV. =  19.3 DEGREES          
REMARK 500    LYS A 164   O   -  C   -  N   ANGL. DEV. = -22.1 DEGREES          
REMARK 500    LEU A 176   CA  -  CB  -  CG  ANGL. DEV. = -25.7 DEGREES          
REMARK 500    ASP A 177   CB  -  CG  -  OD2 ANGL. DEV. =  -7.2 DEGREES          
REMARK 500    ARG A 184   NE  -  CZ  -  NH1 ANGL. DEV. =   3.3 DEGREES          
REMARK 500    PRO A 192   C   -  N   -  CA  ANGL. DEV. =  11.7 DEGREES          
REMARK 500    ARG A 219   CG  -  CD  -  NE  ANGL. DEV. = -16.5 DEGREES          
REMARK 500    LEU A 233   CB  -  CG  -  CD1 ANGL. DEV. =  15.3 DEGREES          
REMARK 500    ASP A 236   CB  -  CA  -  C   ANGL. DEV. = -14.4 DEGREES          
REMARK 500    ASP A 236   CB  -  CG  -  OD1 ANGL. DEV. =   8.2 DEGREES          
REMARK 500    ASP A 236   CB  -  CG  -  OD2 ANGL. DEV. =  -7.4 DEGREES          
REMARK 500    LEU A 237   CA  -  CB  -  CG  ANGL. DEV. =  28.3 DEGREES          
REMARK 500    SER A 239   N   -  CA  -  CB  ANGL. DEV. =  -9.0 DEGREES          
REMARK 500    ASP A 249   CB  -  CG  -  OD1 ANGL. DEV. =  -8.5 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    ALA A  -1       33.52    -97.78                                   
REMARK 500    ALA A   0       -8.30    -44.64                                   
REMARK 500    ASN A   3     -136.28     50.14                                   
REMARK 500    LEU A   4      -13.95     63.28                                   
REMARK 500    ASN A   6      -11.90    101.67                                   
REMARK 500    ILE A  14       56.66   -117.36                                   
REMARK 500    ASN A  16     -139.23   -129.46                                   
REMARK 500    LYS A  41      119.30   -167.38                                   
REMARK 500    GLU A  42     -159.31     74.14                                   
REMARK 500    ARG A  43      -89.96     19.46                                   
REMARK 500    SER A  44      -11.53    -49.40                                   
REMARK 500    ARG A  45        1.17    -51.96                                   
REMARK 500    VAL A  67      -36.70    -30.38                                   
REMARK 500    ASP A 119       44.72     15.73                                   
REMARK 500    ILE A 120       -6.71    -59.48                                   
REMARK 500    SER A 121      -25.96    179.87                                   
REMARK 500    ASN A 158      -98.70   -144.89                                   
REMARK 500    VAL A 159     -170.21    140.28                                   
REMARK 500    MET A 160      178.31     35.70                                   
REMARK 500    VAL A 162      171.90    -21.43                                   
REMARK 500    ALA A 163      -29.66     87.22                                   
REMARK 500    LYS A 164      -65.85    -91.04                                   
REMARK 500    ALA A 165      -55.82    -15.23                                   
REMARK 500    PRO A 180      -39.60    -37.33                                   
REMARK 500    PRO A 192      129.12    -35.63                                   
REMARK 500    THR A 206       -3.47    -59.90                                   
REMARK 500    LEU A 208       -6.01   -164.34                                   
REMARK 500    GLU A 212      -37.72    -34.65                                   
REMARK 500    ASP A 222     -148.90   -118.40                                   
REMARK 500    VAL A 226      -60.88    -93.81                                   
REMARK 500    SER A 239      -53.31    -19.60                                   
REMARK 500    SER A 250        2.65     48.32                                   
REMARK 500    ILE A 255      -23.61    -38.79                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 ALA A   -1     ALA A    0                  129.93                    
REMARK 500 GLU A   42     ARG A   43                  136.52                    
REMARK 500 ARG A   43     SER A   44                 -146.89                    
REMARK 500 ILE A  120     SER A  121                 -130.05                    
REMARK 500 TYR A  147     LEU A  148                  144.85                    
REMARK 500 ASN A  158     VAL A  159                  108.54                    
REMARK 500 VAL A  159     MET A  160                   73.81                    
REMARK 500 GLY A  161     VAL A  162                   70.20                    
REMARK 500 ALA A  163     LYS A  164                  131.81                    
REMARK 500 LEU A  208     LYS A  209                  144.46                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    ALA A  15        22.6      L          L   OUTSIDE RANGE           
REMARK 500    THR A  38        22.9      L          L   OUTSIDE RANGE           
REMARK 500    VAL A  73        17.5      L          L   OUTSIDE RANGE           
REMARK 500    ASN A 158        21.6      L          L   OUTSIDE RANGE           
REMARK 500    VAL A 159         2.4      L          L   EXPECTING SP3           
REMARK 500    ASN A 220        23.7      L          L   OUTSIDE RANGE           
REMARK 500    HIS A 247        45.2      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA A 257                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3GNT   RELATED DB: PDB                                   
DBREF  3GNS A    1   256  UNP    Q6GI75   Q6GI75_STAAR     1    256             
SEQADV 3GNS LEU A   -3  UNP  Q6GI75              EXPRESSION TAG                 
SEQADV 3GNS ALA A   -2  UNP  Q6GI75              EXPRESSION TAG                 
SEQADV 3GNS ALA A   -1  UNP  Q6GI75              EXPRESSION TAG                 
SEQADV 3GNS ALA A    0  UNP  Q6GI75              EXPRESSION TAG                 
SEQRES   1 A  260  LEU ALA ALA ALA MET LEU ASN LEU GLU ASN LYS THR TYR          
SEQRES   2 A  260  VAL ILE MET GLY ILE ALA ASN LYS ARG SER ILE ALA PHE          
SEQRES   3 A  260  GLY VAL ALA LYS VAL LEU ASP GLN LEU GLY ALA LYS LEU          
SEQRES   4 A  260  VAL PHE THR TYR ARG LYS GLU ARG SER ARG LYS GLU LEU          
SEQRES   5 A  260  GLU LYS LEU LEU GLU GLN LEU ASN GLN PRO GLU ALA HIS          
SEQRES   6 A  260  LEU TYR GLN ILE ASP VAL GLN SER ASP GLU GLU VAL ILE          
SEQRES   7 A  260  ASN GLY PHE GLU GLN ILE GLY LYS ASP VAL GLY ASN ILE          
SEQRES   8 A  260  ASP GLY VAL TYR HIS SER ILE ALA PHE ALA ASN MET GLU          
SEQRES   9 A  260  ASP LEU ARG GLY ARG PHE SER GLU THR SER ARG GLU GLY          
SEQRES  10 A  260  PHE LEU LEU ALA GLN ASP ILE SER SER TYR SER LEU THR          
SEQRES  11 A  260  ILE VAL ALA HIS GLU ALA LYS LYS LEU MET PRO GLU GLY          
SEQRES  12 A  260  GLY SER ILE VAL ALA THR THR TYR LEU GLY GLY GLU PHE          
SEQRES  13 A  260  ALA VAL GLN ASN TYR ASN VAL MET GLY VAL ALA LYS ALA          
SEQRES  14 A  260  SER LEU GLU ALA ASN VAL LYS TYR LEU ALA LEU ASP LEU          
SEQRES  15 A  260  GLY PRO ASP ASN ILE ARG VAL ASN ALA ILE SER ALA GLY          
SEQRES  16 A  260  PRO ILE ARG THR LEU SER ALA LYS GLY VAL GLY GLY PHE          
SEQRES  17 A  260  ASN THR ILE LEU LYS GLU ILE GLU GLU ARG ALA PRO LEU          
SEQRES  18 A  260  LYS ARG ASN VAL ASP GLN VAL GLU VAL GLY LYS THR ALA          
SEQRES  19 A  260  ALA TYR LEU LEU SER ASP LEU SER SER GLY VAL THR GLY          
SEQRES  20 A  260  GLU ASN ILE HIS VAL ASP SER GLY PHE HIS ALA ILE LYS          
HET     NA  A 257       1                                                       
HETNAM      NA SODIUM ION                                                       
FORMUL   2   NA    NA 1+                                                        
FORMUL   3  HOH   *11(H2 O)                                                     
HELIX    1   1 SER A   19  LEU A   31  1                                  13    
HELIX    2   2 SER A   44  LEU A   52  1                                   9    
HELIX    3   3 SER A   69  VAL A   84  1                                  16    
HELIX    4   4 SER A  121  LYS A  134  1                                  14    
HELIX    5   5 LYS A  164  LEU A  178  1                                  15    
HELIX    6   6 LEU A  208  ALA A  215  1                                   8    
HELIX    7   7 GLN A  223  SER A  235  1                                  13    
HELIX    8   8 ASP A  236  SER A  239  5                                   4    
HELIX    9   9 GLY A  251  LYS A  256  5                                   6    
SHEET    1   A 7 LEU A  62  GLN A  64  0                                        
SHEET    2   A 7 LYS A  34  TYR A  39  1  N  PHE A  37   O  TYR A  63           
SHEET    3   A 7 THR A   8  MET A  12  1  N  TYR A   9   O  VAL A  36           
SHEET    4   A 7 GLY A  89  HIS A  92  1  O  GLY A  89   N  VAL A  10           
SHEET    5   A 7 GLY A 140  TYR A 147  1  O  VAL A 143   N  HIS A  92           
SHEET    6   A 7 ILE A 183  ALA A 190  1  O  ARG A 184   N  ILE A 142           
SHEET    7   A 7 ASN A 245  VAL A 248  1  O  ILE A 246   N  SER A 189           
LINK         NZ  LYS A 218                NA    NA A 257     1555   1555  2.26  
CISPEP   1 MET A  160    GLY A  161          0       -13.12                     
SITE     1 AC1  1 LYS A 218                                                     
CRYST1   70.877   74.716  110.652  90.00  90.00  90.00 I 2 2 2       8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.014109  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013384  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009037        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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