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Database: PDB
Entry: 4GK6
LinkDB: 4GK6
Original site: 4GK6 
HEADER    HYDROLASE                               10-AUG-12   4GK6              
TITLE     X-RAY CRYSTAL STRUCTURE OF A HYPOTHETICAL DEOXYURIDINE 5-TRIPHOSPHATE 
TITLE    2 NUCLEOTIDOHYDROLASE FROM MYCOBACTERIUM ABSCESSUS                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE;          
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: DUTPASE, DUTP PYROPHOSPHATASE;                              
COMPND   5 EC: 3.6.1.23;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM ABSCESSUS;                        
SOURCE   3 ORGANISM_TAXID: 561007;                                              
SOURCE   4 STRAIN: ATCC 19977 / DSM 44196;                                      
SOURCE   5 GENE: DUT, MAB_3003C;                                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    STRUCTURAL GENOMICS, NIAID, NATIONAL INSTITUTE OF ALLERGY AND         
KEYWDS   2 INFECTIOUS DISEASES, SEATTLE STRUCTURAL GENOMICS CENTER FOR          
KEYWDS   3 INFECTIOUS DISEASE, SSGCID, HYDROLASE                                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (SSGCID)    
REVDAT   3   13-SEP-23 4GK6    1       REMARK SEQADV                            
REVDAT   2   22-APR-15 4GK6    1       JRNL                                     
REVDAT   1   19-DEC-12 4GK6    0                                                
JRNL        AUTH   L.BAUGH,I.PHAN,D.W.BEGLEY,M.C.CLIFTON,B.ARMOUR,D.M.DRANOW,   
JRNL        AUTH 2 B.M.TAYLOR,M.M.MURUTHI,J.ABENDROTH,J.W.FAIRMAN,D.FOX,        
JRNL        AUTH 3 S.H.DIETERICH,B.L.STAKER,A.S.GARDBERG,R.CHOI,S.N.HEWITT,     
JRNL        AUTH 4 A.J.NAPULI,J.MYERS,L.K.BARRETT,Y.ZHANG,M.FERRELL,E.MUNDT,    
JRNL        AUTH 5 K.THOMPKINS,N.TRAN,S.LYONS-ABBOTT,A.ABRAMOV,A.SEKAR,         
JRNL        AUTH 6 D.SERBZHINSKIY,D.LORIMER,G.W.BUCHKO,R.STACY,L.J.STEWART,     
JRNL        AUTH 7 T.E.EDWARDS,W.C.VAN VOORHIS,P.J.MYLER                        
JRNL        TITL   INCREASING THE STRUCTURAL COVERAGE OF TUBERCULOSIS DRUG      
JRNL        TITL 2 TARGETS.                                                     
JRNL        REF    TUBERCULOSIS (EDINB)          V.  95   142 2015              
JRNL        REFN                   ISSN 1472-9792                               
JRNL        PMID   25613812                                                     
JRNL        DOI    10.1016/J.TUBE.2014.12.003                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.65 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.7.0029                                      
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) : 1.65                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.15                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 19154                          
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) : 0.160                           
REMARK   3   R VALUE            (WORKING SET) : 0.159                           
REMARK   3   FREE R VALUE                     : 0.181                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 986                             
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) : 1.65                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.69                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1341                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.0                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2070                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 79                           
REMARK   3   BIN FREE R VALUE                    : 0.2310                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 992                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 1                                       
REMARK   3   SOLVENT ATOMS            : 158                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 21.71                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 15.77                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.00000                                              
REMARK   3    B22 (A**2) : 0.00000                                              
REMARK   3    B33 (A**2) : 0.00000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.079         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.077         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.048         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.601         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.965                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.958                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1044 ; 0.011 ; 0.019       
REMARK   3   BOND LENGTHS OTHERS               (A):  1040 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1437 ; 1.486 ; 2.000       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  2398 ; 0.744 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   151 ; 6.511 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    41 ;37.200 ;24.390       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   171 ;10.475 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     9 ; 8.397 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   179 ; 0.084 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1211 ; 0.006 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   206 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
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  : 6                                          
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    -2        A    12                          
REMARK   3    ORIGIN FOR THE GROUP (A):  17.5243  80.7978  52.4528              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1651 T22:   0.1767                                     
REMARK   3      T33:   0.0040 T12:  -0.0941                                     
REMARK   3      T13:   0.0094 T23:  -0.0178                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8794 L22:   1.3531                                     
REMARK   3      L33:   1.3078 L12:  -0.7448                                     
REMARK   3      L13:  -0.9947 L23:   0.7699                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0619 S12:   0.1616 S13:  -0.0359                       
REMARK   3      S21:  -0.0459 S22:   0.0305 S23:  -0.0122                       
REMARK   3      S31:  -0.0801 S32:  -0.0887 S33:   0.0314                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    13        A    37                          
REMARK   3    ORIGIN FOR THE GROUP (A):  18.5197  86.4728  64.7011              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0668 T22:   0.0502                                     
REMARK   3      T33:   0.0520 T12:   0.0015                                     
REMARK   3      T13:  -0.0070 T23:   0.0076                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3060 L22:   0.4280                                     
REMARK   3      L33:   0.8969 L12:  -0.0776                                     
REMARK   3      L13:   0.0852 L23:  -0.1615                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0195 S12:   0.0954 S13:   0.0133                       
REMARK   3      S21:  -0.0669 S22:  -0.0497 S23:   0.0260                       
REMARK   3      S31:  -0.1707 S32:   0.0058 S33:   0.0691                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    38        A    76                          
REMARK   3    ORIGIN FOR THE GROUP (A):  18.1176  79.9622  68.1916              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0667 T22:   0.0548                                     
REMARK   3      T33:   0.0562 T12:  -0.0019                                     
REMARK   3      T13:   0.0050 T23:  -0.0084                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2059 L22:   0.1063                                     
REMARK   3      L33:   0.4999 L12:  -0.0695                                     
REMARK   3      L13:   0.2153 L23:   0.0761                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0095 S12:   0.0037 S13:   0.0105                       
REMARK   3      S21:  -0.0106 S22:  -0.0051 S23:  -0.0054                       
REMARK   3      S31:  -0.0273 S32:  -0.0229 S33:   0.0146                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    77        A    87                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.3962  71.8565  61.3531              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0490 T22:   0.0653                                     
REMARK   3      T33:   0.0621 T12:  -0.0193                                     
REMARK   3      T13:  -0.0086 T23:  -0.0073                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0221 L22:   3.5914                                     
REMARK   3      L33:   0.8367 L12:   0.0781                                     
REMARK   3      L13:   0.7322 L23:  -0.8083                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0695 S12:  -0.1012 S13:  -0.0830                       
REMARK   3      S21:  -0.1684 S22:   0.0904 S23:  -0.0358                       
REMARK   3      S31:   0.0228 S32:  -0.1677 S33:  -0.0209                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    88        A   120                          
REMARK   3    ORIGIN FOR THE GROUP (A):  17.6071  80.9058  70.0228              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0624 T22:   0.0474                                     
REMARK   3      T33:   0.0450 T12:   0.0077                                     
REMARK   3      T13:   0.0030 T23:  -0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2736 L22:   0.6887                                     
REMARK   3      L33:   0.2363 L12:  -0.1969                                     
REMARK   3      L13:   0.1369 L23:  -0.0454                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0177 S12:   0.0139 S13:   0.0140                       
REMARK   3      S21:  -0.0116 S22:   0.0110 S23:   0.0082                       
REMARK   3      S31:  -0.0226 S32:  -0.0406 S33:   0.0067                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   121        A   133                          
REMARK   3    ORIGIN FOR THE GROUP (A):  27.1639  48.0474  81.3928              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0879 T22:   0.0185                                     
REMARK   3      T33:   0.0714 T12:   0.0029                                     
REMARK   3      T13:   0.0022 T23:   0.0041                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1563 L22:   1.5587                                     
REMARK   3      L33:   1.0645 L12:  -0.4206                                     
REMARK   3      L13:   1.2101 L23:   0.5179                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0666 S12:   0.0268 S13:  -0.0065                       
REMARK   3      S21:  -0.0097 S22:   0.0784 S23:   0.0023                       
REMARK   3      S31:  -0.0411 S32:   0.0602 S33:  -0.0118                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : 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: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS U VALUES : RESIDUAL ONLY                                  
REMARK   4                                                                      
REMARK   4 4GK6 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-AUG-12.                  
REMARK 100 THE DEPOSITION ID IS D_1000074285.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 02-AUG-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.50                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9774                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XSCALE                             
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 19154                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.650                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : 0.08400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.5900                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.65                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.69                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.54500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.270                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1MQ7                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 55.17                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.74                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1 M LITHIUM CHLORIDE, 0.1 M SODIUM       
REMARK 280  ACETATE, 30% PEG 6000, PH 7.50, VAPOR DIFFUSION, SITTING DROP,      
REMARK 280  TEMPERATURE 289K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 3                            
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   Z,X,Y                                                   
REMARK 290       6555   Z,-X,-Y                                                 
REMARK 290       7555   -Z,-X,Y                                                 
REMARK 290       8555   -Z,X,-Y                                                 
REMARK 290       9555   Y,Z,X                                                   
REMARK 290      10555   -Y,Z,-X                                                 
REMARK 290      11555   Y,-Z,-X                                                 
REMARK 290      12555   -Y,-Z,X                                                 
REMARK 290      13555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290      14555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290      15555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290      16555   X+1/2,-Y+1/2,-Z+1/2                                     
REMARK 290      17555   Z+1/2,X+1/2,Y+1/2                                       
REMARK 290      18555   Z+1/2,-X+1/2,-Y+1/2                                     
REMARK 290      19555   -Z+1/2,-X+1/2,Y+1/2                                     
REMARK 290      20555   -Z+1/2,X+1/2,-Y+1/2                                     
REMARK 290      21555   Y+1/2,Z+1/2,X+1/2                                       
REMARK 290      22555   -Y+1/2,Z+1/2,-X+1/2                                     
REMARK 290      23555   Y+1/2,-Z+1/2,-X+1/2                                     
REMARK 290      24555   -Y+1/2,-Z+1/2,X+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  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   6  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2   6 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   7 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   9  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   9  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3   9  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  10  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  10  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3  10 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  12  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  12  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  13  1.000000  0.000000  0.000000       49.13000            
REMARK 290   SMTRY2  13  0.000000  1.000000  0.000000       49.13000            
REMARK 290   SMTRY3  13  0.000000  0.000000  1.000000       49.13000            
REMARK 290   SMTRY1  14 -1.000000  0.000000  0.000000       49.13000            
REMARK 290   SMTRY2  14  0.000000 -1.000000  0.000000       49.13000            
REMARK 290   SMTRY3  14  0.000000  0.000000  1.000000       49.13000            
REMARK 290   SMTRY1  15 -1.000000  0.000000  0.000000       49.13000            
REMARK 290   SMTRY2  15  0.000000  1.000000  0.000000       49.13000            
REMARK 290   SMTRY3  15  0.000000  0.000000 -1.000000       49.13000            
REMARK 290   SMTRY1  16  1.000000  0.000000  0.000000       49.13000            
REMARK 290   SMTRY2  16  0.000000 -1.000000  0.000000       49.13000            
REMARK 290   SMTRY3  16  0.000000  0.000000 -1.000000       49.13000            
REMARK 290   SMTRY1  17  0.000000  0.000000  1.000000       49.13000            
REMARK 290   SMTRY2  17  1.000000  0.000000  0.000000       49.13000            
REMARK 290   SMTRY3  17  0.000000  1.000000  0.000000       49.13000            
REMARK 290   SMTRY1  18  0.000000  0.000000  1.000000       49.13000            
REMARK 290   SMTRY2  18 -1.000000  0.000000  0.000000       49.13000            
REMARK 290   SMTRY3  18  0.000000 -1.000000  0.000000       49.13000            
REMARK 290   SMTRY1  19  0.000000  0.000000 -1.000000       49.13000            
REMARK 290   SMTRY2  19 -1.000000  0.000000  0.000000       49.13000            
REMARK 290   SMTRY3  19  0.000000  1.000000  0.000000       49.13000            
REMARK 290   SMTRY1  20  0.000000  0.000000 -1.000000       49.13000            
REMARK 290   SMTRY2  20  1.000000  0.000000  0.000000       49.13000            
REMARK 290   SMTRY3  20  0.000000 -1.000000  0.000000       49.13000            
REMARK 290   SMTRY1  21  0.000000  1.000000  0.000000       49.13000            
REMARK 290   SMTRY2  21  0.000000  0.000000  1.000000       49.13000            
REMARK 290   SMTRY3  21  1.000000  0.000000  0.000000       49.13000            
REMARK 290   SMTRY1  22  0.000000 -1.000000  0.000000       49.13000            
REMARK 290   SMTRY2  22  0.000000  0.000000  1.000000       49.13000            
REMARK 290   SMTRY3  22 -1.000000  0.000000  0.000000       49.13000            
REMARK 290   SMTRY1  23  0.000000  1.000000  0.000000       49.13000            
REMARK 290   SMTRY2  23  0.000000  0.000000 -1.000000       49.13000            
REMARK 290   SMTRY3  23 -1.000000  0.000000  0.000000       49.13000            
REMARK 290   SMTRY1  24  0.000000 -1.000000  0.000000       49.13000            
REMARK 290   SMTRY2  24  0.000000  0.000000 -1.000000       49.13000            
REMARK 290   SMTRY3  24  1.000000  0.000000  0.000000       49.13000            
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: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 10460 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 17140 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -72.0 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  0.000000  0.000000 -1.000000       98.26000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000       98.26000            
REMARK 350   BIOMT3   2  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT1   3  0.000000 -1.000000  0.000000       98.26000            
REMARK 350   BIOMT2   3  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT3   3 -1.000000  0.000000  0.000000       98.26000            
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      HOH A 362  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 443  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 444  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     GLY A    -4                                                      
REMARK 465     PRO A    -3                                                      
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     ARG A   8    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     VAL A 133    CG1  CG2                                            
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   ND2  ASN A    89     O    HOH A   377              1.79            
REMARK 500   OG   SER A   125     OD1  ASP A   127              1.82            
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 CL A 201                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: SSGCID-MYABA.10050.A   RELATED DB: TARGETTRACK           
DBREF  4GK6 A    2   133  UNP    B1MCW0   B1MCW0_MYCA9     2    133             
SEQADV 4GK6 GLY A   -4  UNP  B1MCW0              EXPRESSION TAG                 
SEQADV 4GK6 PRO A   -3  UNP  B1MCW0              EXPRESSION TAG                 
SEQADV 4GK6 GLY A   -2  UNP  B1MCW0              EXPRESSION TAG                 
SEQADV 4GK6 SER A   -1  UNP  B1MCW0              EXPRESSION TAG                 
SEQADV 4GK6 MET A    0  UNP  B1MCW0              EXPRESSION TAG                 
SEQADV 4GK6 LEU A    1  UNP  B1MCW0              EXPRESSION TAG                 
SEQRES   1 A  138  GLY PRO GLY SER MET LEU ALA ILE VAL ARG LEU ASP ARG          
SEQRES   2 A  138  GLU LEU PRO LEU PRO SER ARG ALA HIS ALA ASP ASP ALA          
SEQRES   3 A  138  GLY VAL ASP LEU TYR SER ALA GLU ASP VAL VAL ILE GLU          
SEQRES   4 A  138  PRO GLY ARG ARG THR LEU VAL GLY THR GLY ILE ALA VAL          
SEQRES   5 A  138  ALA ILE PRO SER GLY MET VAL GLY LEU VAL HIS PRO ARG          
SEQRES   6 A  138  SER GLY LEU ALA ALA ARG VAL GLY LEU SER ILE VAL ASN          
SEQRES   7 A  138  SER PRO GLY THR ILE ASP ALA GLY TYR ARG GLY GLU VAL          
SEQRES   8 A  138  LYS VAL ASN LEU ILE ASN LEU ASP SER GLU VAL PRO ILE          
SEQRES   9 A  138  VAL ILE ALA ARG GLY ASP ARG ILE ALA GLN LEU LEU VAL          
SEQRES  10 A  138  GLN GLN VAL GLU LEU PRO GLU LEU VAL GLU VAL ASP SER          
SEQRES  11 A  138  PHE ASP GLU ALA GLY LEU ALA VAL                              
HET     CL  A 201       1                                                       
HETNAM      CL CHLORIDE ION                                                     
FORMUL   2   CL    CL 1-                                                        
FORMUL   3  HOH   *158(H2 O)                                                    
HELIX    1   1 GLY A   62  VAL A   67  1                                   6    
SHEET    1   A 2 ILE A   3  ARG A   5  0                                        
SHEET    2   A 2 ILE A  45  VAL A  47 -1  O  ALA A  46   N  VAL A   4           
SHEET    1   B 4 VAL A  23  TYR A  26  0                                        
SHEET    2   B 4 ARG A 106  GLN A 114 -1  O  LEU A 110   N  VAL A  23           
SHEET    3   B 4 MET A  53  HIS A  58 -1  N  LEU A  56   O  LEU A 111           
SHEET    4   B 4 GLY A  76  ASP A  79 -1  O  GLY A  76   N  VAL A  57           
SHEET    1   C 2 VAL A  31  ILE A  33  0                                        
SHEET    2   C 2 ILE A  99  ILE A 101 -1  O  ILE A 101   N  VAL A  31           
SHEET    1   D 3 ARG A  38  GLY A  42  0                                        
SHEET    2   D 3 LYS A  87  ASN A  92 -1  O  VAL A  88   N  VAL A  41           
SHEET    3   D 3 LEU A  69  ILE A  71 -1  N  SER A  70   O  ILE A  91           
CISPEP   1 SER A   74    PRO A   75          0        -6.14                     
SITE     1 AC1  3 SER A  14  ARG A  15  LEU A 120                               
CRYST1   98.260   98.260   98.260  90.00  90.00  90.00 I 2 3        24          
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      0.010177  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010177  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010177        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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