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Entry: 1MVX
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HEADER    TRANSFERASE                             26-SEP-02   1MVX              
TITLE     STRUCTURE OF THE SET DOMAIN HISTONE LYSINE                            
TITLE    2 METHYLTRANSFERASE CLR4                                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CRYPTIC LOCI REGULATOR 4;                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 192-490;                                          
COMPND   5 SYNONYM: LYSINE METHYLTRANSFERASE CLR4;                              
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SCHIZOSACCHAROMYCES POMBE;                      
SOURCE   3 ORGANISM_COMMON: FISSION YEAST;                                      
SOURCE   4 ORGANISM_TAXID: 4896;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    LYSINE METHYLTRANSFERASE, CLR4, SET-DOMAIN                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.R.MIN,X.ZHANG,X.D.CHENG,S.I.S.GREWAL,R.-M.XU                        
REVDAT   3   24-FEB-09 1MVX    1       VERSN                                    
REVDAT   2   01-APR-03 1MVX    1       JRNL                                     
REVDAT   1   30-OCT-02 1MVX    0                                                
JRNL        AUTH   J.MIN,X.ZHANG,X.CHENG,S.I.GREWAL,R.M.XU                      
JRNL        TITL   STRUCTURE OF THE SET DOMAIN HISTONE LYSINE                   
JRNL        TITL 2 METHYLTRANSFERASE CLR4.                                      
JRNL        REF    NAT.STRUCT.BIOL.              V.   9   828 2002              
JRNL        REFN                   ISSN 1072-8368                               
JRNL        PMID   12389037                                                     
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    3.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 3.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 50.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 6524                           
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 SET) : 0.216                           
REMARK   3   FREE R VALUE                     : 0.286                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 560                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2136                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 9                                       
REMARK   3   SOLVENT ATOMS            : 51                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -7.84200                                             
REMARK   3    B22 (A**2) : -7.84200                                             
REMARK   3    B33 (A**2) : 15.68300                                             
REMARK   3    B12 (A**2) : -6.89600                                             
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : NULL                            
REMARK   3   BOND ANGLES            (DEGREES) : NULL                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 3.167 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 5.235 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 4.586 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 6.780 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : DNA-RNA_REP.PARAM                              
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  5  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : DNA-RNA.TOP                                    
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1MVX COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-OCT-02.                  
REMARK 100 THE RCSB ID CODE IS RCSB017231.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-JUL-01                          
REMARK 200  TEMPERATURE           (KELVIN) : 95                                 
REMARK 200  PH                             : 5.2                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSLS                               
REMARK 200  BEAMLINE                       : X26C                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.1                                
REMARK 200  MONOCHROMATOR                  : SI 111 CHANNEL                     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 6530                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 3.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.4                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.29                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.29                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: AMMONIUM SULFATE, PH 5.2, VAPOR          
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 289K                           
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       63.04333            
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      126.08667            
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       94.56500            
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      157.60833            
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       31.52167            
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       63.04333            
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      126.08667            
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      157.60833            
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       94.56500            
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       31.52167            
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375 NI    NI A 504  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     SER A   192                                                      
REMARK 465     SER A   462                                                      
REMARK 465     GLN A   463                                                      
REMARK 465     LYS A   464                                                      
REMARK 465     SER A   465                                                      
REMARK 465     GLN A   466                                                      
REMARK 465     GLN A   467                                                      
REMARK 465     ASN A   468                                                      
REMARK 465     ARG A   469                                                      
REMARK 465     ILE A   470                                                      
REMARK 465     SER A   471                                                      
REMARK 465     LYS A   472                                                      
REMARK 465     LEU A   473                                                      
REMARK 465     ARG A   474                                                      
REMARK 465     ARG A   475                                                      
REMARK 465     GLN A   476                                                      
REMARK 465     CYS A   477                                                      
REMARK 465     LYS A   478                                                      
REMARK 465     CYS A   479                                                      
REMARK 465     GLY A   480                                                      
REMARK 465     SER A   481                                                      
REMARK 465     ALA A   482                                                      
REMARK 465     ASN A   483                                                      
REMARK 465     CYS A   484                                                      
REMARK 465     ARG A   485                                                      
REMARK 465     GLY A   486                                                      
REMARK 465     TRP A   487                                                      
REMARK 465     LEU A   488                                                      
REMARK 465     PHE A   489                                                      
REMARK 465     GLY A   490                                                      
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     ALA A 391    CB                                                  
REMARK 470     SER A 392    OG                                                  
REMARK 470     GLU A 393    CG   CD   OE1  OE2                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    PHE A   457     O    PHE A   457    12555     2.14            
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    PRO A 285   C   -  N   -  CA  ANGL. DEV. =  -9.5 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    ASP A 228     -156.31   -132.92                                   
REMARK 500    ASP A 236       63.57    -68.71                                   
REMARK 500    PHE A 256       52.43    -95.75                                   
REMARK 500    CYS A 262       33.46    -82.55                                   
REMARK 500    SER A 264      -92.02    -67.09                                   
REMARK 500    LEU A 265      -72.45   -108.71                                   
REMARK 500    ASP A 269      104.09     59.36                                   
REMARK 500    LEU A 270        6.30    -65.50                                   
REMARK 500    ASN A 272       56.42   -115.98                                   
REMARK 500    ASP A 280       -7.86    -56.62                                   
REMARK 500    LEU A 282      124.36    175.84                                   
REMARK 500    GLU A 284     -112.14   -149.05                                   
REMARK 500    HIS A 287      159.84    173.55                                   
REMARK 500    ARG A 297      153.79    -46.69                                   
REMARK 500    PRO A 318       -4.36    -46.81                                   
REMARK 500    VAL A 321      -70.36    -52.41                                   
REMARK 500    THR A 327      -12.91   -145.05                                   
REMARK 500    ILE A 354      -55.68   -123.48                                   
REMARK 500    THR A 355      160.74    175.89                                   
REMARK 500    SER A 364       -6.70    -53.49                                   
REMARK 500    ALA A 365      -73.16    -76.75                                   
REMARK 500    ASP A 375     -129.12    -89.52                                   
REMARK 500    TYR A 381       55.96    -60.93                                   
REMARK 500    PHE A 388     -121.07   -115.92                                   
REMARK 500    SER A 413       63.30   -115.19                                   
REMARK 500    ARG A 428       40.17    -90.18                                   
REMARK 500    ASP A 450       92.46   -170.19                                   
REMARK 500    ASP A 456      -16.54   -161.91                                   
REMARK 500    PHE A 457      -90.06    -78.71                                   
REMARK 500    SER A 458       -6.49    -52.45                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A  48        DISTANCE =  5.13 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;              
REMARK 620  SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                            
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 501  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 278   SG                                                     
REMARK 620 2 CYS A 311   SG  104.4                                              
REMARK 620 3 CYS A 260   SG  118.3 106.1                                        
REMARK 620 4 CYS A 307   SG  114.3 115.7  98.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 502  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 268   SG                                                     
REMARK 620 2 CYS A 307   SG  112.0                                              
REMARK 620 3 CYS A 313   SG  108.3 124.6                                        
REMARK 620 4 CYS A 317   SG   89.0 125.2  91.3                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 503  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 260   SG                                                     
REMARK 620 2 CYS A 262   SG  101.0                                              
REMARK 620 3 CYS A 268   SG   84.3 116.5                                        
REMARK 620 4 CYS A 276   SG   84.2 109.7 133.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 601                 
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 501                  
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 502                  
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 503                  
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NI A 504                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1MVH   RELATED DB: PDB                                   
REMARK 900 CRYPTIC LOCI REGULATOR 4                                             
DBREF  1MVX A  192   490  UNP    O60016   CLR4_SCHPO     192    490             
SEQRES   1 A  299  SER LYS LEU ASP SER TYR THR HIS LEU SER PHE TYR GLU          
SEQRES   2 A  299  LYS ARG GLU LEU PHE ARG LYS LYS LEU ARG GLU ILE GLU          
SEQRES   3 A  299  GLY PRO GLU VAL THR LEU VAL ASN GLU VAL ASP ASP GLU          
SEQRES   4 A  299  PRO CYS PRO SER LEU ASP PHE GLN PHE ILE SER GLN TYR          
SEQRES   5 A  299  ARG LEU THR GLN GLY VAL ILE PRO PRO ASP PRO ASN PHE          
SEQRES   6 A  299  GLN SER GLY CYS ASN CYS SER SER LEU GLY GLY CYS ASP          
SEQRES   7 A  299  LEU ASN ASN PRO SER ARG CYS GLU CYS LEU ASP ASP LEU          
SEQRES   8 A  299  ASP GLU PRO THR HIS PHE ALA TYR ASP ALA GLN GLY ARG          
SEQRES   9 A  299  VAL ARG ALA ASP THR GLY ALA VAL ILE TYR GLU CYS ASN          
SEQRES  10 A  299  SER PHE CYS SER CYS SER MET GLU CYS PRO ASN ARG VAL          
SEQRES  11 A  299  VAL GLN ARG GLY ARG THR LEU PRO LEU GLU ILE PHE LYS          
SEQRES  12 A  299  THR LYS GLU LYS GLY TRP GLY VAL ARG SER LEU ARG PHE          
SEQRES  13 A  299  ALA PRO ALA GLY THR PHE ILE THR CYS TYR LEU GLY GLU          
SEQRES  14 A  299  VAL ILE THR SER ALA GLU ALA ALA LYS ARG ASP LYS ASN          
SEQRES  15 A  299  TYR ASP ASP ASP GLY ILE THR TYR LEU PHE ASP LEU ASP          
SEQRES  16 A  299  MET PHE ASP ASP ALA SER GLU TYR THR VAL ASP ALA GLN          
SEQRES  17 A  299  ASN TYR GLY ASP VAL SER ARG PHE PHE ASN HIS SER CYS          
SEQRES  18 A  299  SER PRO ASN ILE ALA ILE TYR SER ALA VAL ARG ASN HIS          
SEQRES  19 A  299  GLY PHE ARG THR ILE TYR ASP LEU ALA PHE PHE ALA ILE          
SEQRES  20 A  299  LYS ASP ILE GLN PRO LEU GLU GLU LEU THR PHE ASP TYR          
SEQRES  21 A  299  ALA GLY ALA LYS ASP PHE SER PRO VAL GLN SER GLN LYS          
SEQRES  22 A  299  SER GLN GLN ASN ARG ILE SER LYS LEU ARG ARG GLN CYS          
SEQRES  23 A  299  LYS CYS GLY SER ALA ASN CYS ARG GLY TRP LEU PHE GLY          
HET    SO4  A 601       5                                                       
HET     ZN  A 501       1                                                       
HET     ZN  A 502       1                                                       
HET     ZN  A 503       1                                                       
HET     NI  A 504       1                                                       
HETNAM     SO4 SULFATE ION                                                      
HETNAM      ZN ZINC ION                                                         
HETNAM      NI NICKEL (II) ION                                                  
FORMUL   2  SO4    O4 S 2-                                                      
FORMUL   3   ZN    3(ZN 2+)                                                     
FORMUL   6   NI    NI 2+                                                        
FORMUL   7  HOH   *51(H2 O)                                                     
HELIX    1   1 ASP A  195  GLU A  215  1                                  21    
HELIX    2   2 ASP A  253  GLN A  257  5                                   5    
HELIX    3   3 ARG A  320  GLY A  325  1                                   6    
HELIX    4   4 SER A  364  LYS A  372  1                                   9    
HELIX    5   5 ASP A  403  PHE A  408  5                                   6    
SHEET    1   A 3 VAL A 221  VAL A 224  0                                        
SHEET    2   A 3 LEU A 330  LYS A 334  1  O  ILE A 332   N  THR A 222           
SHEET    3   A 3 TRP A 340  SER A 344 -1  O  GLY A 341   N  PHE A 333           
SHEET    1   B 2 GLN A 238  PHE A 239  0                                        
SHEET    2   B 2 TYR A 401  GLY A 402  1  O  GLY A 402   N  GLN A 238           
SHEET    1   C 4 ARG A 244  LEU A 245  0                                        
SHEET    2   C 4 GLU A 360  THR A 363  1  O  VAL A 361   N  ARG A 244           
SHEET    3   C 4 TYR A 394  ASP A 397 -1  O  THR A 395   N  ILE A 362           
SHEET    4   C 4 LEU A 382  ASP A 384 -1  N  PHE A 383   O  VAL A 396           
SHEET    1   D 4 VAL A 303  TYR A 305  0                                        
SHEET    2   D 4 ILE A 416  VAL A 422  1  O  VAL A 422   N  ILE A 304           
SHEET    3   D 4 ASP A 432  ALA A 437 -1  O  ALA A 434   N  TYR A 419           
SHEET    4   D 4 PHE A 353  CYS A 356 -1  N  THR A 355   O  PHE A 435           
SHEET    1   E 2 ASN A 409  HIS A 410  0                                        
SHEET    2   E 2 THR A 448  PHE A 449  1  O  PHE A 449   N  ASN A 409           
LINK        ZN    ZN A 501                 SG  CYS A 278     1555   1555  2.29  
LINK        ZN    ZN A 501                 SG  CYS A 311     1555   1555  2.37  
LINK        ZN    ZN A 501                 SG  CYS A 260     1555   1555  2.27  
LINK        ZN    ZN A 501                 SG  CYS A 307     1555   1555  2.49  
LINK        ZN    ZN A 502                 SG  CYS A 268     1555   1555  2.26  
LINK        ZN    ZN A 502                 SG  CYS A 307     1555   1555  1.96  
LINK        ZN    ZN A 502                 SG  CYS A 313     1555   1555  2.25  
LINK        ZN    ZN A 502                 SG  CYS A 317     1555   1555  2.37  
LINK        ZN    ZN A 503                 SG  CYS A 260     1555   1555  2.69  
LINK        ZN    ZN A 503                 SG  CYS A 262     1555   1555  2.13  
LINK        ZN    ZN A 503                 SG  CYS A 268     1555   1555  2.70  
LINK        ZN    ZN A 503                 SG  CYS A 276     1555   1555  2.56  
SITE     1 AC1  4 GLN A 257  ASN A 308  SER A 309  ARG A 423                    
SITE     1 AC2  4 CYS A 260  CYS A 278  CYS A 307  CYS A 311                    
SITE     1 AC3  4 CYS A 268  CYS A 307  CYS A 313  CYS A 317                    
SITE     1 AC4  4 CYS A 260  CYS A 262  CYS A 268  CYS A 276                    
SITE     1 AC5  2 ARG A 206  ARG A 210                                          
CRYST1   75.460   75.460  189.130  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      0.013252  0.007651  0.000000        0.00000                         
SCALE2      0.000000  0.015302  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.005287        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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