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Database: PDB
Entry: 4FT9
LinkDB: 4FT9
Original site: 4FT9 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       27-JUN-12   4FT9              
TITLE     CRYSTAL STRUCTURE OF THE CHK1                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1;                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CHK1 CHECKPOINT HOMOLOG, CELL CYCLE CHECKPOINT KINASE,      
COMPND   5 CHECKPOINT KINASE-1;                                                 
COMPND   6 EC: 2.7.11.1;                                                        
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: CHEK1, CHK1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: HOMO SAPIENS;                                     
SOURCE   7 EXPRESSION_SYSTEM_COMMON: HUMAN;                                     
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 9606                                        
KEYWDS    TRANSFERASE, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.N.KANG,J.A.STUCKEY,P.CHANG,A.J.RUSSELL                              
REVDAT   4   29-NOV-23 4FT9    1       REMARK                                   
REVDAT   3   15-NOV-17 4FT9    1       AUTHOR REMARK                            
REVDAT   2   29-MAY-13 4FT9    1       SOURCE                                   
REVDAT   1   22-AUG-12 4FT9    0                                                
JRNL        AUTH   Y.N.KANG,J.A.STUCKEY,P.CHANG,A.J.RUSSELL                     
JRNL        TITL   CRYSTAL STRUCTURE OF THE CHK1                                
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER-TNT BUSTER 2.11.1                             
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.59                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 16400                          
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)  : 0.163                          
REMARK   3   R VALUE            (WORKING SET)  : 0.160                          
REMARK   3   FREE R VALUE                      : 0.206                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.070                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 832                            
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               : 8                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.20                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.35                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 94.74                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 3019                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1723                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2895                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1704                   
REMARK   3   BIN FREE R VALUE                        : 0.2205                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.11                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 124                      
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            : 2155                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 27                                      
REMARK   3   SOLVENT ATOMS            : 222                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 27.35                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.30120                                             
REMARK   3    B22 (A**2) : -0.05940                                             
REMARK   3    B33 (A**2) : 1.36070                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -0.04280                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.218               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.217               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.951                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.929                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2275   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3103   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1052   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 61     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 363    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2275   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 285    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 2719   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 0.99                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : NULL                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : NULL                     
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 12                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: {A|2 - 18}                                             
REMARK   3    ORIGIN FOR THE GROUP (A):   10.9025   -5.0083   -3.0998           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0215 T22:    0.0025                                    
REMARK   3     T33:   -0.0254 T12:   -0.0080                                    
REMARK   3     T13:    0.0133 T23:   -0.0038                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0083 L22:    0.0000                                    
REMARK   3     L33:    0.2709 L12:   -0.1427                                    
REMARK   3     L13:   -0.0337 L23:    0.2959                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0055 S12:   -0.0028 S13:   -0.0085                     
REMARK   3     S21:    0.0254 S22:   -0.0118 S23:   -0.0031                     
REMARK   3     S31:    0.0066 S32:   -0.0122 S33:    0.0063                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: {A|21 - 33}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   13.1757   -3.4784   -1.9492           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0389 T22:    0.0167                                    
REMARK   3     T33:   -0.0606 T12:   -0.0113                                    
REMARK   3     T13:    0.0117 T23:   -0.0250                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:   -0.0387 L22:    0.2447                                    
REMARK   3     L33:    0.4452 L12:   -0.2815                                    
REMARK   3     L13:    0.2631 L23:    0.7182                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0031 S12:    0.0075 S13:   -0.0067                     
REMARK   3     S21:    0.0102 S22:   -0.0017 S23:   -0.0060                     
REMARK   3     S31:   -0.0004 S32:   -0.0036 S33:   -0.0014                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: {A|34 - 59}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):    3.9946   -7.4442   11.8419           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0006 T22:    0.0241                                    
REMARK   3     T33:   -0.0312 T12:   -0.0943                                    
REMARK   3     T13:   -0.0080 T23:   -0.0288                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.2005 L22:    0.0952                                    
REMARK   3     L33:    0.0508 L12:    0.3688                                    
REMARK   3     L13:    0.3730 L23:    0.5597                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0021 S12:   -0.0016 S13:   -0.0162                     
REMARK   3     S21:   -0.0184 S22:   -0.0047 S23:    0.0209                     
REMARK   3     S31:    0.0099 S32:   -0.0084 S33:    0.0068                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: {A|60 - 69}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):    7.9222    6.7317   14.6011           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0032 T22:    0.0286                                    
REMARK   3     T33:   -0.0243 T12:   -0.0011                                    
REMARK   3     T13:   -0.0471 T23:    0.0429                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:   -0.0524 L22:    0.0452                                    
REMARK   3     L33:    0.1787 L12:    0.0194                                    
REMARK   3     L13:    0.3713 L23:   -0.3026                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0011 S12:    0.0071 S13:    0.0000                     
REMARK   3     S21:   -0.0033 S22:    0.0018 S23:    0.0040                     
REMARK   3     S31:   -0.0015 S32:   -0.0054 S33:   -0.0029                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: {A|70 - 76}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):    1.6658   -4.7077    5.2410           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0126 T22:    0.0199                                    
REMARK   3     T33:   -0.0306 T12:   -0.0324                                    
REMARK   3     T13:   -0.0149 T23:    0.0098                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:   -0.0123 L22:    0.0000                                    
REMARK   3     L33:    0.2578 L12:    0.3178                                    
REMARK   3     L13:    0.0880 L23:   -0.1635                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0001 S12:    0.0002 S13:   -0.0120                     
REMARK   3     S21:   -0.0006 S22:   -0.0024 S23:    0.0068                     
REMARK   3     S31:   -0.0020 S32:    0.0027 S33:    0.0026                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: {A|77 - 97}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   16.2144   -4.2741   10.7687           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0052 T22:    0.0470                                    
REMARK   3     T33:   -0.0557 T12:   -0.0315                                    
REMARK   3     T13:    0.0416 T23:   -0.0253                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:   -0.0299 L22:    0.1766                                    
REMARK   3     L33:    0.6894 L12:   -0.5486                                    
REMARK   3     L13:    0.1915 L23:    0.8393                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0056 S12:    0.0214 S13:   -0.0259                     
REMARK   3     S21:   -0.0381 S22:    0.0129 S23:   -0.0117                     
REMARK   3     S31:    0.0433 S32:   -0.0106 S33:   -0.0073                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: {A|98 - 157}                                           
REMARK   3    ORIGIN FOR THE GROUP (A):   15.7104    3.1588   21.5553           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0270 T22:   -0.0503                                    
REMARK   3     T33:   -0.0065 T12:    0.0138                                    
REMARK   3     T13:   -0.0133 T23:    0.0150                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.6503 L22:    1.3225                                    
REMARK   3     L33:    1.2549 L12:   -0.1146                                    
REMARK   3     L13:   -0.4394 L23:    0.2328                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0048 S12:    0.0590 S13:   -0.0157                     
REMARK   3     S21:   -0.0882 S22:   -0.0383 S23:    0.0129                     
REMARK   3     S31:   -0.0181 S32:   -0.0527 S33:    0.0431                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: {A|158 - 166}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   -2.3252    0.2109   32.5102           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0449 T22:    0.0086                                    
REMARK   3     T33:    0.0404 T12:   -0.0036                                    
REMARK   3     T13:   -0.0025 T23:   -0.0378                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.3152 L22:    0.0697                                    
REMARK   3     L33:    0.0168 L12:    0.1981                                    
REMARK   3     L13:    0.1310 L23:    0.1109                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0022 S12:   -0.0111 S13:    0.0021                     
REMARK   3     S21:   -0.0073 S22:   -0.0114 S23:    0.0047                     
REMARK   3     S31:   -0.0077 S32:   -0.0072 S33:    0.0136                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: {A|167 - 190}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   10.1042   -6.1482   35.0957           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0072 T22:   -0.0281                                    
REMARK   3     T33:    0.0401 T12:    0.0093                                    
REMARK   3     T13:    0.0287 T23:    0.0143                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.1722 L22:    0.4614                                    
REMARK   3     L33:   -0.0488 L12:   -0.1544                                    
REMARK   3     L13:   -0.3458 L23:   -0.3909                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0029 S12:   -0.0079 S13:    0.0015                     
REMARK   3     S21:    0.0203 S22:   -0.0111 S23:   -0.0020                     
REMARK   3     S31:    0.0230 S32:   -0.0183 S33:    0.0140                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: {A|191 - 246}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   25.8683   -2.1941   36.7468           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0404 T22:   -0.0103                                    
REMARK   3     T33:    0.0313 T12:    0.0252                                    
REMARK   3     T13:   -0.0176 T23:    0.0316                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.4017 L22:    0.8289                                    
REMARK   3     L33:    1.0018 L12:    0.1576                                    
REMARK   3     L13:    0.7097 L23:   -0.0289                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0091 S12:   -0.1243 S13:   -0.0626                     
REMARK   3     S21:    0.0260 S22:   -0.0143 S23:   -0.0314                     
REMARK   3     S31:    0.0406 S32:    0.0985 S33:    0.0235                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: {A|247 - 270}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   19.3792   10.6247   34.2037           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0177 T22:   -0.0492                                    
REMARK   3     T33:    0.0600 T12:    0.0333                                    
REMARK   3     T13:    0.0316 T23:   -0.0018                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.5695 L22:    0.1596                                    
REMARK   3     L33:    0.1514 L12:    0.6381                                    
REMARK   3     L13:    0.2972 L23:   -0.1310                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0057 S12:   -0.0306 S13:    0.0452                     
REMARK   3     S21:    0.0036 S22:   -0.0099 S23:   -0.0086                     
REMARK   3     S31:   -0.0184 S32:   -0.0332 S33:    0.0042                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: {A|271 - 280}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   34.0929   21.3544    8.0853           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0114 T22:    0.0022                                    
REMARK   3     T33:   -0.0072 T12:    0.0024                                    
REMARK   3     T13:    0.0083 T23:    0.0084                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0551 L22:    0.0361                                    
REMARK   3     L33:    0.0146 L12:   -0.1029                                    
REMARK   3     L13:   -0.0321 L23:    0.0428                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0007 S12:   -0.0004 S13:    0.0005                     
REMARK   3     S21:    0.0017 S22:    0.0006 S23:   -0.0007                     
REMARK   3     S31:    0.0050 S32:    0.0021 S33:    0.0001                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4FT9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-JUL-12.                  
REMARK 100 THE DEPOSITION ID IS D_1000073327.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 110                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RU200                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : OSMIC SI                           
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16412                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.0                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : 0.07900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.8000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.28                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.27000                            
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: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 53.97                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.67                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 8000, ISOPROPANOL, HEPES, PH 7.5,    
REMARK 280  VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298.0K                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       32.90100            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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     ALA A    19                                                      
REMARK 465     TYR A    20                                                      
REMARK 465     LYS A    43                                                      
REMARK 465     ARG A    44                                                      
REMARK 465     ALA A    45                                                      
REMARK 465     VAL A    46                                                      
REMARK 465     ASP A    47                                                      
REMARK 465     CYS A    48                                                      
REMARK 465     PRO A    49                                                      
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     GLU A  50    CG   CD   OE1  OE2                                  
REMARK 470     LYS A  53    CG   CD   CE   NZ                                   
REMARK 470     ARG A  74    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ASN A  78    CG   OD1  ND2                                       
REMARK 470     LYS A 224    CG   CD   CE   NZ                                   
REMARK 470     LYS A 232    CG   CD   CE   NZ                                   
REMARK 470     LYS A 274    CG   CD   CE   NZ                                   
REMARK 470     ARG A 277    CG   CD   NE   CZ   NH1  NH2                        
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    GLU A  76       78.62   -110.12                                   
REMARK 500    ILE A 100      -54.03   -120.86                                   
REMARK 500    ASP A 130       45.36   -148.00                                   
REMARK 500    ASP A 148       98.66     64.17                                   
REMARK 500    LEU A 269      -39.11   -133.28                                   
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 H4K A 300                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 301                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4FSM   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CHK1                                        
REMARK 900 RELATED ID: 4FSN   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FSQ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FSR   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FST   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FSU   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FSW   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FSY   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FSZ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FT0   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FT1   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FT3   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FT5   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FT7   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTA   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTC   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTI   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTJ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTK   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTL   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTM   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTN   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTO   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTQ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTR   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTT   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FTU   RELATED DB: PDB                                   
DBREF  4FT9 A    2   280  UNP    O14757   CHK1_HUMAN       2    280             
SEQRES   1 A  279  ALA VAL PRO PHE VAL GLU ASP TRP ASP LEU VAL GLN THR          
SEQRES   2 A  279  LEU GLY GLU GLY ALA TYR GLY GLU VAL GLN LEU ALA VAL          
SEQRES   3 A  279  ASN ARG VAL THR GLU GLU ALA VAL ALA VAL LYS ILE VAL          
SEQRES   4 A  279  ASP MET LYS ARG ALA VAL ASP CYS PRO GLU ASN ILE LYS          
SEQRES   5 A  279  LYS GLU ILE CYS ILE ASN LYS MET LEU ASN HIS GLU ASN          
SEQRES   6 A  279  VAL VAL LYS PHE TYR GLY HIS ARG ARG GLU GLY ASN ILE          
SEQRES   7 A  279  GLN TYR LEU PHE LEU GLU TYR CYS SER GLY GLY GLU LEU          
SEQRES   8 A  279  PHE ASP ARG ILE GLU PRO ASP ILE GLY MET PRO GLU PRO          
SEQRES   9 A  279  ASP ALA GLN ARG PHE PHE HIS GLN LEU MET ALA GLY VAL          
SEQRES  10 A  279  VAL TYR LEU HIS GLY ILE GLY ILE THR HIS ARG ASP ILE          
SEQRES  11 A  279  LYS PRO GLU ASN LEU LEU LEU ASP GLU ARG ASP ASN LEU          
SEQRES  12 A  279  LYS ILE SER ASP PHE GLY LEU ALA THR VAL PHE ARG TYR          
SEQRES  13 A  279  ASN ASN ARG GLU ARG LEU LEU ASN LYS MET CYS GLY THR          
SEQRES  14 A  279  LEU PRO TYR VAL ALA PRO GLU LEU LEU LYS ARG ARG GLU          
SEQRES  15 A  279  PHE HIS ALA GLU PRO VAL ASP VAL TRP SER CYS GLY ILE          
SEQRES  16 A  279  VAL LEU THR ALA MET LEU ALA GLY GLU LEU PRO TRP ASP          
SEQRES  17 A  279  GLN PRO SER ASP SER CYS GLN GLU TYR SER ASP TRP LYS          
SEQRES  18 A  279  GLU LYS LYS THR TYR LEU ASN PRO TRP LYS LYS ILE ASP          
SEQRES  19 A  279  SER ALA PRO LEU ALA LEU LEU HIS LYS ILE LEU VAL GLU          
SEQRES  20 A  279  ASN PRO SER ALA ARG ILE THR ILE PRO ASP ILE LYS LYS          
SEQRES  21 A  279  ASP ARG TRP TYR ASN LYS PRO LEU LYS LYS GLY ALA LYS          
SEQRES  22 A  279  ARG PRO ARG VAL THR SER                                      
HET    H4K  A 300      32                                                       
HET    SO4  A 301       5                                                       
HETNAM     H4K 1-(5-CYANOPYRAZIN-2-YL)-3-ISOQUINOLIN-3-YLUREA                   
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  H4K    C15 H10 N6 O                                                 
FORMUL   3  SO4    O4 S 2-                                                      
FORMUL   4  HOH   *222(H2 O)                                                    
HELIX    1   1 ASN A   51  LYS A   60  1                                  10    
HELIX    2   2 PHE A   93  ILE A   96  5                                   4    
HELIX    3   3 PRO A  103  ILE A  124  1                                  22    
HELIX    4   4 LYS A  132  GLU A  134  5                                   3    
HELIX    5   5 THR A  170  VAL A  174  5                                   5    
HELIX    6   6 ALA A  175  ARG A  181  1                                   7    
HELIX    7   7 HIS A  185  GLY A  204  1                                  20    
HELIX    8   8 CYS A  215  GLU A  223  1                                   9    
HELIX    9   9 PRO A  230  ILE A  234  5                                   5    
HELIX   10  10 ASP A  235  LEU A  246  1                                  12    
HELIX   11  11 THR A  255  LYS A  260  1                                   6    
SHEET    1   A 5 TRP A   9  GLY A  16  0                                        
SHEET    2   A 5 GLU A  22  ASN A  28 -1  O  VAL A  23   N  LEU A  15           
SHEET    3   A 5 ALA A  34  ASP A  41 -1  O  VAL A  35   N  ALA A  26           
SHEET    4   A 5 ILE A  79  GLU A  85 -1  O  LEU A  84   N  ALA A  36           
SHEET    5   A 5 PHE A  70  GLU A  76 -1  N  TYR A  71   O  PHE A  83           
SHEET    1   B 3 GLY A  90  GLU A  91  0                                        
SHEET    2   B 3 LEU A 136  LEU A 138 -1  O  LEU A 138   N  GLY A  90           
SHEET    3   B 3 LEU A 144  ILE A 146 -1  O  LYS A 145   N  LEU A 137           
SHEET    1   C 2 ILE A 126  THR A 127  0                                        
SHEET    2   C 2 THR A 153  VAL A 154 -1  O  THR A 153   N  THR A 127           
SHEET    1   D 2 ARG A 156  TYR A 157  0                                        
SHEET    2   D 2 ARG A 160  GLU A 161 -1  O  ARG A 160   N  TYR A 157           
CISPEP   1 ASN A  229    PRO A  230          0         5.53                     
SITE     1 AC1 13 LEU A  15  ALA A  36  LYS A  38  VAL A  68                    
SITE     2 AC1 13 LEU A  84  GLU A  85  TYR A  86  CYS A  87                    
SITE     3 AC1 13 GLY A  90  LEU A 137  SER A 147  ASP A 148                    
SITE     4 AC1 13 HOH A 561                                                     
SITE     1 AC2  6 LYS A  54  ARG A 129  THR A 153  ARG A 162                    
SITE     2 AC2  6 LYS A 166  HOH A 417                                          
CRYST1   45.169   65.802   57.959  90.00  93.97  90.00 P 1 21 1      2          
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      0.022139  0.000000  0.001536        0.00000                         
SCALE2      0.000000  0.015197  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017295        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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