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Database: PDB
Entry: 2A0N
LinkDB: 2A0N
Original site: 2A0N 
HEADER    LYASE                                   16-JUN-05   2A0N              
TITLE     CRYSTAL STRUCTURE OF IMIDAZOLE GLYCEROL PHOSPHATE SYNTHASE SUBUNIT    
TITLE    2 HISF (EC 4.1.3.-) (TM1036) FROM THERMOTOGA MARITIMA AT 1.64 A        
TITLE    3 RESOLUTION                                                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: IMIDAZOLE GLYCEROL PHOSPHATE SYNTHASE SUBUNIT HISF;        
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: IGP SYNTHASE CYCLASE SUBUNIT, IGP SYNTHASE SUBUNIT HISF,    
COMPND   5 IMGP SYNTHASE SUBUNIT HISF, IGPS SUBUNIT HISF;                       
COMPND   6 EC: 4.1.3.-;                                                         
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA;                            
SOURCE   3 ORGANISM_TAXID: 2336;                                                
SOURCE   4 GENE: HISF;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID                               
KEYWDS    TM1036, IMIDAZOLE GLYCEROL PHOSPHATE SYNTHASE SUBUNIT HISF, EC        
KEYWDS   2 4.1.3.-, IGP, STRUCTURAL GENOMICS, JOINT CENTER FOR STRUCTURAL       
KEYWDS   3 GENOMICS, JCSG, PROTEIN STRUCTURE INITIATIVE, PSI, LYASE             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG)                           
REVDAT   5   20-SEP-23 2A0N    1       REMARK                                   
REVDAT   4   25-JAN-23 2A0N    1       REMARK SEQADV LINK                       
REVDAT   3   13-JUL-11 2A0N    1       VERSN                                    
REVDAT   2   24-FEB-09 2A0N    1       VERSN                                    
REVDAT   1   19-JUL-05 2A0N    0                                                
JRNL        AUTH   JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG)                  
JRNL        TITL   CRYSTAL STRUCTURE OF IMIDAZOLE GLYCEROL PHOSPHATE SYNTHASE   
JRNL        TITL 2 SUBUNIT HISF (EC 4.1.3.-) (TM1036) FROM THERMOTOGA MARITIMA  
JRNL        TITL 3 AT 1.64 A RESOLUTION                                         
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.64 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0001                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.64                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 48.31                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 50488                          
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) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.167                           
REMARK   3   FREE R VALUE                     : 0.192                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2704                            
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) : 1.64                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.68                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3630                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2660                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 204                          
REMARK   3   BIN FREE R VALUE                    : 0.3100                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1915                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 42                                      
REMARK   3   SOLVENT ATOMS            : 279                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 20.45                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.03000                                              
REMARK   3    B22 (A**2) : 0.03000                                              
REMARK   3    B33 (A**2) : -0.04000                                             
REMARK   3    B12 (A**2) : 0.01000                                              
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): 0.065         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.068         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.045         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.353         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.966                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.953                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2018 ; 0.017 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  1918 ; 0.003 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2724 ; 1.908 ; 1.976       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  4433 ; 1.699 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   256 ; 5.213 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    84 ;36.281 ;24.524       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   362 ;10.150 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    12 ;20.161 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   317 ; 0.099 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2257 ; 0.012 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   417 ; 0.017 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   421 ; 0.241 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  2068 ; 0.194 ; 0.200       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  1188 ; 0.096 ; 0.200       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   190 ; 0.167 ; 0.200       
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):     3 ; 0.086 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):    14 ; 0.181 ; 0.200       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    24 ; 0.167 ; 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):  1266 ; 1.901 ; 3.000       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   527 ; 0.555 ; 3.000       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  2031 ; 3.040 ; 5.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   798 ; 5.007 ; 8.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   693 ; 7.148 ;11.000       
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  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A     1        A   251                          
REMARK   3    ORIGIN FOR THE GROUP (A):  22.2282  79.1115  37.3060              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0745 T22:  -0.0361                                     
REMARK   3      T33:  -0.0531 T12:  -0.0031                                     
REMARK   3      T13:   0.0254 T23:   0.0032                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5126 L22:   0.6465                                     
REMARK   3      L33:   0.8217 L12:  -0.1393                                     
REMARK   3      L13:  -0.0954 L23:   0.0937                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0412 S12:  -0.1588 S13:   0.1606                       
REMARK   3      S21:   0.0671 S22:  -0.0102 S23:   0.0454                       
REMARK   3      S31:  -0.0769 S32:  -0.0755 S33:  -0.0311                       
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. THE ADDITIONAL DENSITY NEAR CYS-9 HAS BEEN     
REMARK   3  MODELED AS AN UNL, UNKNOWN LIGAND. THIS RESIDUE IS COVALENTLY       
REMARK   3  BOUND TO SG OF CYS-9.                                               
REMARK   4                                                                      
REMARK   4 2A0N COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-JUN-05.                  
REMARK 100 THE DEPOSITION ID IS D_1000033343.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 31-MAR-04                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.9                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL9-1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.979748                           
REMARK 200  MONOCHROMATOR                  : FLAT MIRROR; SIDE-DEFLECTING       
REMARK 200                                   MONOCHROMATOR (SI 111)             
REMARK 200  OPTICS                         : FLAT MIRROR; SIDE-DEFLECTING       
REMARK 200                                   MONOCHROMATOR (SI 111)             
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA, CCP4 (SCALA)                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 53271                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.640                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 48.310                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 12.90                              
REMARK 200  R MERGE                    (I) : 0.09600                            
REMARK 200  R SYM                      (I) : 0.09600                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 6.2000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.64                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.68                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 10.60                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.01400                            
REMARK 200  R SYM FOR SHELL            (I) : 0.01369                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 0.500                              
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: PDB ENTRY 1VH7                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 62.33                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.29                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2NONE NAL, 20.0% PEG-3350, NO          
REMARK 280  BUFFER, PH 6.9, VAPOR DIFFUSION, SITTING DROP, NANODROP,            
REMARK 280  TEMPERATURE 273K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61 2 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+5/6                                            
REMARK 290       6555   X-Y,X,Z+1/6                                             
REMARK 290       7555   Y,X,-Z+1/3                                              
REMARK 290       8555   X-Y,-Y,-Z                                               
REMARK 290       9555   -X,-X+Y,-Z+2/3                                          
REMARK 290      10555   -Y,-X,-Z+5/6                                            
REMARK 290      11555   -X+Y,Y,-Z+1/2                                           
REMARK 290      12555   X,X-Y,-Z+1/6                                            
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       51.94267            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000      103.88533            
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       77.91400            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000      129.85667            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       25.97133            
REMARK 290   SMTRY1   7 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   7  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       51.94267            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   9 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   9  0.000000  0.000000 -1.000000      103.88533            
REMARK 290   SMTRY1  10  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  10 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000      129.85667            
REMARK 290   SMTRY1  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000       77.91400            
REMARK 290   SMTRY1  12  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000       25.97133            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 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     MET A   -11                                                      
REMARK 465     GLY A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     ASP A    -8                                                      
REMARK 465     LYS A    -7                                                      
REMARK 465     ILE A    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     GLY A   252                                                      
REMARK 465     LEU A   253                                                      
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     LEU A   2    CB   CG   CD1  CD2                                  
REMARK 470     LYS A  19    CD   CE   NZ                                        
REMARK 470     GLU A  24    CG   CD   OE1  OE2                                  
REMARK 470     ARG A  27    CZ   NH1  NH2                                       
REMARK 470     LYS A  68    CE   NZ                                             
REMARK 470     ARG A 230    CZ   NH1  NH2                                       
REMARK 470     GLU A 251    CG   CD   OE1  OE2                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A   5   NE  -  CZ  -  NH1 ANGL. DEV. =   3.1 DEGREES          
REMARK 500    ARG A   5   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.3 DEGREES          
REMARK 500    ASP A 135   CB  -  CG  -  OD2 ANGL. DEV. =   5.9 DEGREES          
REMARK 500    ASP A 233   CB  -  CG  -  OD2 ANGL. DEV. =   5.6 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    LEU A   2       32.21    -83.39                                   
REMARK 500    ASN A 103      -86.57   -144.72                                   
REMARK 500    ALA A 224      -91.36   -130.21                                   
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 IOD A 254                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IOD A 255                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IOD A 257                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IOD A 258                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IOD A 259                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 261                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE UNL A 300                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 282903   RELATED DB: TARGETDB                            
DBREF  2A0N A    1   253  UNP    Q9X0C6   HIS6_THEMA       1    253             
SEQADV 2A0N MET A  -11  UNP  Q9X0C6              EXPRESSION TAG                 
SEQADV 2A0N GLY A  -10  UNP  Q9X0C6              EXPRESSION TAG                 
SEQADV 2A0N SER A   -9  UNP  Q9X0C6              EXPRESSION TAG                 
SEQADV 2A0N ASP A   -8  UNP  Q9X0C6              EXPRESSION TAG                 
SEQADV 2A0N LYS A   -7  UNP  Q9X0C6              EXPRESSION TAG                 
SEQADV 2A0N ILE A   -6  UNP  Q9X0C6              EXPRESSION TAG                 
SEQADV 2A0N HIS A   -5  UNP  Q9X0C6              EXPRESSION TAG                 
SEQADV 2A0N HIS A   -4  UNP  Q9X0C6              EXPRESSION TAG                 
SEQADV 2A0N HIS A   -3  UNP  Q9X0C6              EXPRESSION TAG                 
SEQADV 2A0N HIS A   -2  UNP  Q9X0C6              EXPRESSION TAG                 
SEQADV 2A0N HIS A   -1  UNP  Q9X0C6              EXPRESSION TAG                 
SEQADV 2A0N HIS A    0  UNP  Q9X0C6              EXPRESSION TAG                 
SEQRES   1 A  265  MET GLY SER ASP LYS ILE HIS HIS HIS HIS HIS HIS MET          
SEQRES   2 A  265  LEU ALA LYS ARG ILE ILE ALA CYS LEU ASP VAL LYS ASP          
SEQRES   3 A  265  GLY ARG VAL VAL LYS GLY THR ASN PHE GLU ASN LEU ARG          
SEQRES   4 A  265  ASP SER GLY ASP PRO VAL GLU LEU GLY LYS PHE TYR SER          
SEQRES   5 A  265  GLU ILE GLY ILE ASP GLU LEU VAL PHE LEU ASP ILE THR          
SEQRES   6 A  265  ALA SER VAL GLU LYS ARG LYS THR MET LEU GLU LEU VAL          
SEQRES   7 A  265  GLU LYS VAL ALA GLU GLN ILE ASP ILE PRO PHE THR VAL          
SEQRES   8 A  265  GLY GLY GLY ILE HIS ASP PHE GLU THR ALA SER GLU LEU          
SEQRES   9 A  265  ILE LEU ARG GLY ALA ASP LYS VAL SER ILE ASN THR ALA          
SEQRES  10 A  265  ALA VAL GLU ASN PRO SER LEU ILE THR GLN ILE ALA GLN          
SEQRES  11 A  265  THR PHE GLY SER GLN ALA VAL VAL VAL ALA ILE ASP ALA          
SEQRES  12 A  265  LYS ARG VAL ASP GLY GLU PHE MET VAL PHE THR TYR SER          
SEQRES  13 A  265  GLY LYS LYS ASN THR GLY ILE LEU LEU ARG ASP TRP VAL          
SEQRES  14 A  265  VAL GLU VAL GLU LYS ARG GLY ALA GLY GLU ILE LEU LEU          
SEQRES  15 A  265  THR SER ILE ASP ARG ASP GLY THR LYS SER GLY TYR ASP          
SEQRES  16 A  265  THR GLU MET ILE ARG PHE VAL ARG PRO LEU THR THR LEU          
SEQRES  17 A  265  PRO ILE ILE ALA SER GLY GLY ALA GLY LYS MET GLU HIS          
SEQRES  18 A  265  PHE LEU GLU ALA PHE LEU ALA GLY ALA ASP ALA ALA LEU          
SEQRES  19 A  265  ALA ALA SER VAL PHE HIS PHE ARG GLU ILE ASP VAL ARG          
SEQRES  20 A  265  GLU LEU LYS GLU TYR LEU LYS LYS HIS GLY VAL ASN VAL          
SEQRES  21 A  265  ARG LEU GLU GLY LEU                                          
HET    IOD  A 254       1                                                       
HET    IOD  A 255       1                                                       
HET    IOD  A 256       1                                                       
HET    IOD  A 257       2                                                       
HET    IOD  A 258       2                                                       
HET    IOD  A 259       1                                                       
HET    IOD  A 260       1                                                       
HET    PO4  A 261       5                                                       
HET    UNL  A 300      30                                                       
HETNAM     IOD IODIDE ION                                                       
HETNAM     PO4 PHOSPHATE ION                                                    
HETNAM     UNL UNKNOWN LIGAND                                                   
FORMUL   2  IOD    7(I 1-)                                                      
FORMUL   9  PO4    O4 P 3-                                                      
FORMUL  11  HOH   *279(H2 O)                                                    
HELIX    1   1 ASP A   31  GLY A   43  1                                  13    
HELIX    2   2 ALA A   54  ILE A   73  1                                  20    
HELIX    3   3 ASP A   85  GLY A   96  1                                  12    
HELIX    4   4 ASN A  103  ASN A  109  1                                   7    
HELIX    5   5 PRO A  110  GLY A  121  1                                  12    
HELIX    6   6 LEU A  153  ARG A  163  1                                  11    
HELIX    7   7 ASP A  183  ARG A  191  1                                   9    
HELIX    8   8 PRO A  192  THR A  194  5                                   3    
HELIX    9   9 LYS A  206  ALA A  216  1                                  11    
HELIX   10  10 ALA A  224  PHE A  229  1                                   6    
HELIX   11  11 ASP A  233  HIS A  244  1                                  12    
SHEET    1   A 8 ARG A  16  VAL A  17  0                                        
SHEET    2   A 8 ARG A   5  LYS A  13 -1  N  LYS A  13   O  ARG A  16           
SHEET    3   A 8 GLU A  46  ASP A  51  1  O  VAL A  48   N  LEU A  10           
SHEET    4   A 8 PHE A  77  GLY A  80  1  O  GLY A  80   N  ASP A  51           
SHEET    5   A 8 LYS A  99  ILE A 102  1  O  SER A 101   N  VAL A  79           
SHEET    6   A 8 VAL A 125  VAL A 134  1  O  VAL A 126   N  VAL A 100           
SHEET    7   A 8 GLU A 137  THR A 142 -1  O  MET A 139   N  LYS A 132           
SHEET    8   A 8 LYS A 147  LEU A 152 -1  O  ILE A 151   N  VAL A 140           
SHEET    1   B 8 ARG A  16  VAL A  17  0                                        
SHEET    2   B 8 ARG A   5  LYS A  13 -1  N  LYS A  13   O  ARG A  16           
SHEET    3   B 8 ALA A 220  ALA A 223  1  O  ALA A 221   N  ILE A   7           
SHEET    4   B 8 ILE A 198  SER A 201  1  N  ALA A 200   O  LEU A 222           
SHEET    5   B 8 GLU A 167  SER A 172  1  N  ILE A 168   O  ILE A 199           
SHEET    6   B 8 VAL A 125  VAL A 134  1  N  ILE A 129   O  LEU A 169           
SHEET    7   B 8 GLU A 137  THR A 142 -1  O  MET A 139   N  LYS A 132           
SHEET    8   B 8 LYS A 147  LEU A 152 -1  O  ILE A 151   N  VAL A 140           
LINK         SG  CYS A   9                 C25 UNL A 300     1555   1555  1.61  
SITE     1 AC1  2 SER A 101  PO4 A 261                                          
SITE     1 AC2  1 ARG A 163                                                     
SITE     1 AC3  2 GLU A 251  HOH A 577                                          
SITE     1 AC4  2 GLU A  34  GLN A  72                                          
SITE     1 AC5  3 HOH A 377  HOH A 412  HOH A 458                               
SITE     1 AC6  8 GLY A  82  ASN A 103  THR A 104  IOD A 254                    
SITE     2 AC6  8 HOH A 302  HOH A 401  HOH A 533  HOH A 535                    
SITE     1 AC7 18 CYS A   9  ASP A  11  ASP A 176  GLY A 177                    
SITE     2 AC7 18 LEU A 222  ALA A 223  ALA A 224  SER A 225                    
SITE     3 AC7 18 VAL A 226  HOH A 306  HOH A 489  HOH A 518                    
SITE     4 AC7 18 HOH A 530  HOH A 531  HOH A 532  HOH A 538                    
SITE     5 AC7 18 HOH A 542  HOH A 569                                          
CRYST1   96.610   96.610  155.828  90.00  90.00 120.00 P 61 2 2     12          
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      0.010350  0.005980  0.000000        0.00000                         
SCALE2      0.000000  0.011950  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006420        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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