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Database: PDB
Entry: 4EK3
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Original site: 4EK3 
HEADER    TRANSFERASE                             09-APR-12   4EK3              
TITLE     CRYSTAL STRUCTURE OF APO CDK2                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYCLIN-DEPENDENT KINASE 2;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CELL DIVISION PROTEIN KINASE 2, P33 PROTEIN KINASE;         
COMPND   5 EC: 2.7.11.22;                                                       
COMPND   6 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: CDK2, CDKN2;                                                   
SOURCE   6 EXPRESSION_SYSTEM: TRICHOPLUSIA NI;                                  
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7111;                                       
SOURCE   8 EXPRESSION_SYSTEM_CELL_LINE: HIGH-FIVE;                              
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PFB1                                      
KEYWDS    ALPHA AND BETA PROTEIN (A+B), TRANSFERASE                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.N.KANG,J.A.STUCKEY                                                  
REVDAT   3   22-MAY-13 4EK3    1       SOURCE                                   
REVDAT   2   08-MAY-13 4EK3    1       TITLE                                    
REVDAT   1   01-MAY-13 4EK3    0                                                
JRNL        AUTH   Y.N.KANG,J.A.STUCKEY                                         
JRNL        TITL   CRYSTAL STRUCTURE OF APO CDK2                                
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.34 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.8.0                                         
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) : 1.34                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 32.03                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 61547                          
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)  : 0.179                          
REMARK   3   R VALUE            (WORKING SET)  : 0.178                          
REMARK   3   FREE R VALUE                      : 0.190                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.080                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 3126                           
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               : 20                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.34                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.38                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : NULL                     
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 4396                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1821                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 4166                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1808                   
REMARK   3   BIN FREE R VALUE                        : 0.2037                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.23                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 230                      
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            : 2301                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 303                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 21.94                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.44910                                              
REMARK   3    B22 (A**2) : 0.32790                                              
REMARK   3    B33 (A**2) : -0.77710                                             
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 COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.15                
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) : NULL                
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      : 0.957                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.959                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2538   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3480   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 923    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 53     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 390    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2538   ; 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   : 330    ; 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   : 3258   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.08                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.56                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 16.75                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 11                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: {A|1 - 6}                                              
REMARK   3    ORIGIN FOR THE GROUP (A):   35.4943   30.4557   41.5245           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0280 T22:    0.0675                                    
REMARK   3     T33:   -0.0094 T12:    0.0274                                    
REMARK   3     T13:   -0.0595 T23:    0.0100                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0001 L22:    0.1412                                    
REMARK   3     L33:    0.0203 L12:   -0.3169                                    
REMARK   3     L13:    0.7977 L23:   -0.2960                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0080 S12:   -0.0238 S13:   -0.0270                     
REMARK   3     S21:    0.0158 S22:    0.0136 S23:   -0.0100                     
REMARK   3     S31:    0.0270 S32:    0.0193 S33:   -0.0056                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: {A|7 - 18}                                             
REMARK   3    ORIGIN FOR THE GROUP (A):   30.5154   23.1859   30.1494           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0103 T22:   -0.0501                                    
REMARK   3     T33:   -0.0034 T12:   -0.0162                                    
REMARK   3     T13:    0.0470 T23:   -0.0068                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.9451 L22:    0.0000                                    
REMARK   3     L33:    1.0114 L12:   -0.8879                                    
REMARK   3     L13:    0.6926 L23:    1.8564                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0182 S12:    0.0961 S13:   -0.1032                     
REMARK   3     S21:    0.1352 S22:    0.0713 S23:    0.0881                     
REMARK   3     S31:    0.0247 S32:    0.0035 S33:   -0.0532                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: {A|19 - 50}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   34.7289   33.5047   33.5726           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0283 T22:   -0.0253                                    
REMARK   3     T33:    0.0013 T12:    0.0263                                    
REMARK   3     T13:   -0.0203 T23:   -0.0023                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    4.6519 L22:    0.7813                                    
REMARK   3     L33:    1.2546 L12:    1.0431                                    
REMARK   3     L13:   -0.9807 L23:    1.5728                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0856 S12:   -0.0404 S13:   -0.0211                     
REMARK   3     S21:    0.1018 S22:    0.1665 S23:   -0.1176                     
REMARK   3     S31:    0.0087 S32:    0.0619 S33:   -0.0809                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: {A|51 - 83}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   34.2138   37.4615   26.8918           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0167 T22:   -0.0316                                    
REMARK   3     T33:    0.0136 T12:   -0.0274                                    
REMARK   3     T13:   -0.0628 T23:   -0.0098                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.8131 L22:    2.2633                                    
REMARK   3     L33:    0.9554 L12:   -0.9153                                    
REMARK   3     L13:    0.1470 L23:   -0.7927                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0411 S12:   -0.0333 S13:    0.1872                     
REMARK   3     S21:    0.2494 S22:   -0.0760 S23:   -0.3774                     
REMARK   3     S31:   -0.1576 S32:    0.1337 S33:    0.1171                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: {A|84 - 137}                                           
REMARK   3    ORIGIN FOR THE GROUP (A):   19.5075   32.3041   18.2414           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0200 T22:   -0.0157                                    
REMARK   3     T33:   -0.0533 T12:   -0.0143                                    
REMARK   3     T13:   -0.0022 T23:   -0.0184                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.6871 L22:    1.1924                                    
REMARK   3     L33:    1.2989 L12:   -0.1743                                    
REMARK   3     L13:    0.5646 L23:    0.6131                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0360 S12:   -0.1379 S13:   -0.0162                     
REMARK   3     S21:    0.0900 S22:    0.0072 S23:    0.0251                     
REMARK   3     S31:    0.1043 S32:   -0.1072 S33:   -0.0432                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: {A|138 - 156}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   29.9860   32.2291   19.3220           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0140 T22:   -0.0010                                    
REMARK   3     T33:    0.0036 T12:   -0.0044                                    
REMARK   3     T13:   -0.0133 T23:   -0.0209                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.8200 L22:    0.1292                                    
REMARK   3     L33:    1.5730 L12:   -0.2737                                    
REMARK   3     L13:   -0.5147 L23:    0.0425                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0412 S12:   -0.1989 S13:    0.1103                     
REMARK   3     S21:    0.0606 S22:   -0.0200 S23:   -0.1022                     
REMARK   3     S31:   -0.0152 S32:    0.1245 S33:   -0.0213                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: {A|157 - 174}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   30.5878   20.1668   13.1945           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0197 T22:   -0.0190                                    
REMARK   3     T33:   -0.0089 T12:    0.0016                                    
REMARK   3     T13:   -0.0202 T23:   -0.0016                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.7184 L22:    0.1482                                    
REMARK   3     L33:    0.2204 L12:   -0.0841                                    
REMARK   3     L13:    0.2233 L23:    0.4379                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0910 S12:   -0.0620 S13:   -0.0694                     
REMARK   3     S21:    0.0968 S22:   -0.0119 S23:   -0.0668                     
REMARK   3     S31:    0.1033 S32:    0.0135 S33:   -0.0791                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: {A|175 - 180}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   37.4842   28.9693    2.4950           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0460 T22:    0.0176                                    
REMARK   3     T33:    0.0851 T12:   -0.0035                                    
REMARK   3     T13:   -0.0069 T23:   -0.0656                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0463 L22:    0.0515                                    
REMARK   3     L33:    0.0000 L12:    2.2636                                    
REMARK   3     L13:   -0.2765 L23:    0.5034                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0086 S12:    0.0635 S13:    0.0776                     
REMARK   3     S21:   -0.0356 S22:   -0.0307 S23:   -0.1041                     
REMARK   3     S31:    0.0632 S32:    0.0743 S33:    0.0394                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: {A|181 - 231}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   22.4303   23.8171    2.6902           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0127 T22:   -0.0226                                    
REMARK   3     T33:   -0.0285 T12:    0.0103                                    
REMARK   3     T13:   -0.0013 T23:   -0.0083                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0568 L22:    0.4045                                    
REMARK   3     L33:    0.6884 L12:   -0.2416                                    
REMARK   3     L13:   -0.1245 L23:    0.3180                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0771 S12:    0.0346 S13:   -0.0216                     
REMARK   3     S21:   -0.0182 S22:   -0.0731 S23:    0.0250                     
REMARK   3     S31:    0.0352 S32:    0.0187 S33:   -0.0040                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: {A|232 - 277}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   19.7078   27.4869   -2.0441           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0094 T22:   -0.0034                                    
REMARK   3     T33:   -0.0358 T12:    0.0178                                    
REMARK   3     T13:   -0.0067 T23:   -0.0114                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.8777 L22:    0.8361                                    
REMARK   3     L33:    0.3074 L12:   -0.4730                                    
REMARK   3     L13:    0.0372 L23:    0.2601                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.1115 S12:    0.0870 S13:   -0.0715                     
REMARK   3     S21:   -0.1748 S22:   -0.0942 S23:    0.0398                     
REMARK   3     S31:   -0.0607 S32:   -0.0597 S33:   -0.0173                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: {A|278 - 296}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   10.5298   39.9713   14.0774           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0055 T22:    0.0099                                    
REMARK   3     T33:   -0.0125 T12:    0.0207                                    
REMARK   3     T13:   -0.0068 T23:   -0.0204                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.0171 L22:    1.1876                                    
REMARK   3     L33:    3.5819 L12:    0.2413                                    
REMARK   3     L13:   -1.1833 L23:   -0.5814                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0165 S12:   -0.0781 S13:    0.0270                     
REMARK   3     S21:    0.0793 S22:   -0.0360 S23:    0.0495                     
REMARK   3     S31:   -0.1193 S32:   -0.2962 S33:    0.0195                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4EK3 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-APR-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB071717.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-NOV-09                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.8                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 21-ID-F                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97872                            
REMARK 200  MONOCHROMATOR                  : DIAMOND [111]                      
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 225 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 61604                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.340                              
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     (%) : 98.1                               
REMARK 200  DATA REDUNDANCY                : 7.300                              
REMARK 200  R MERGE                    (I) : 0.03400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.34                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.36                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.30200                            
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: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 39.36                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.03                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 15-20% PEG3350, 0.2M AMMONIUM ACETATE,   
REMARK 280  0.1M HEPES, PH 7.8, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE      
REMARK 280  293.15K                                                             
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-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       26.67000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.20300            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.71700            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.20300            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.67000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.71700            
REMARK 290   SMTRY3   4  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     LEU A    37                                                      
REMARK 465     ASP A    38                                                      
REMARK 465     THR A    39                                                      
REMARK 465     GLU A    40                                                      
REMARK 465     THR A    41                                                      
REMARK 465     GLU A    42                                                      
REMARK 465     GLY A    43                                                      
REMARK 465     VAL A    44                                                      
REMARK 465     ARG A   297                                                      
REMARK 465     LEU A   298                                                      
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  36    CA   C    O    CB   CG   CD   NE                    
REMARK 470     ARG A  36    CZ   NH1  NH2                                       
REMARK 470     GLU A  73    CG   CD   OE1  OE2                                  
REMARK 470     ASN A  74    CG   OD1  ND2                                       
REMARK 470     LYS A  75    CG   CD   CE   NZ                                   
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    ASN A  74        4.42     80.43                                   
REMARK 500    ARG A 126      -20.99     87.04                                   
REMARK 500    TYR A 179       54.05   -118.34                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    ARG A 126        24.2      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4EK4   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4EK5   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4EK6   RELATED DB: PDB                                   
DBREF  4EK3 A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQADV 4EK3 ACE A    0  UNP  P24941              ACETYLATION                    
SEQRES   1 A  299  ACE MET GLU ASN PHE GLN LYS VAL GLU LYS ILE GLY GLU          
SEQRES   2 A  299  GLY THR TYR GLY VAL VAL TYR LYS ALA ARG ASN LYS LEU          
SEQRES   3 A  299  THR GLY GLU VAL VAL ALA LEU LYS LYS ILE ARG LEU ASP          
SEQRES   4 A  299  THR GLU THR GLU GLY VAL PRO SER THR ALA ILE ARG GLU          
SEQRES   5 A  299  ILE SER LEU LEU LYS GLU LEU ASN HIS PRO ASN ILE VAL          
SEQRES   6 A  299  LYS LEU LEU ASP VAL ILE HIS THR GLU ASN LYS LEU TYR          
SEQRES   7 A  299  LEU VAL PHE GLU PHE LEU HIS GLN ASP LEU LYS LYS PHE          
SEQRES   8 A  299  MET ASP ALA SER ALA LEU THR GLY ILE PRO LEU PRO LEU          
SEQRES   9 A  299  ILE LYS SER TYR LEU PHE GLN LEU LEU GLN GLY LEU ALA          
SEQRES  10 A  299  PHE CYS HIS SER HIS ARG VAL LEU HIS ARG ASP LEU LYS          
SEQRES  11 A  299  PRO GLN ASN LEU LEU ILE ASN THR GLU GLY ALA ILE LYS          
SEQRES  12 A  299  LEU ALA ASP PHE GLY LEU ALA ARG ALA PHE GLY VAL PRO          
SEQRES  13 A  299  VAL ARG THR TYR THR HIS GLU VAL VAL THR LEU TRP TYR          
SEQRES  14 A  299  ARG ALA PRO GLU ILE LEU LEU GLY CYS LYS TYR TYR SER          
SEQRES  15 A  299  THR ALA VAL ASP ILE TRP SER LEU GLY CYS ILE PHE ALA          
SEQRES  16 A  299  GLU MET VAL THR ARG ARG ALA LEU PHE PRO GLY ASP SER          
SEQRES  17 A  299  GLU ILE ASP GLN LEU PHE ARG ILE PHE ARG THR LEU GLY          
SEQRES  18 A  299  THR PRO ASP GLU VAL VAL TRP PRO GLY VAL THR SER MET          
SEQRES  19 A  299  PRO ASP TYR LYS PRO SER PHE PRO LYS TRP ALA ARG GLN          
SEQRES  20 A  299  ASP PHE SER LYS VAL VAL PRO PRO LEU ASP GLU ASP GLY          
SEQRES  21 A  299  ARG SER LEU LEU SER GLN MET LEU HIS TYR ASP PRO ASN          
SEQRES  22 A  299  LYS ARG ILE SER ALA LYS ALA ALA LEU ALA HIS PRO PHE          
SEQRES  23 A  299  PHE GLN ASP VAL THR LYS PRO VAL PRO HIS LEU ARG LEU          
HET    ACE  A   0       3                                                       
HETNAM     ACE ACETYL GROUP                                                     
FORMUL   1  ACE    C2 H4 O                                                      
FORMUL   2  HOH   *303(H2 O)                                                    
HELIX    1   1 SER A   46  LYS A   56  1                                  11    
HELIX    2   2 LEU A   87  SER A   94  1                                   8    
HELIX    3   3 PRO A  100  HIS A  121  1                                  22    
HELIX    4   4 LYS A  129  GLN A  131  5                                   3    
HELIX    5   5 GLY A  147  GLY A  153  1                                   7    
HELIX    6   6 ALA A  170  LEU A  175  1                                   6    
HELIX    7   7 THR A  182  ARG A  199  1                                  18    
HELIX    8   8 SER A  207  GLY A  220  1                                  14    
HELIX    9   9 GLY A  229  MET A  233  5                                   5    
HELIX   10  10 ASP A  247  VAL A  252  1                                   6    
HELIX   11  11 ASP A  256  LEU A  267  1                                  12    
HELIX   12  12 SER A  276  ALA A  282  1                                   7    
HELIX   13  13 HIS A  283  GLN A  287  5                                   5    
SHEET    1   A 5 PHE A   4  GLU A  12  0                                        
SHEET    2   A 5 VAL A  17  ASN A  23 -1  O  LYS A  20   N  VAL A   7           
SHEET    3   A 5 VAL A  29  ILE A  35 -1  O  LEU A  32   N  TYR A  19           
SHEET    4   A 5 LYS A  75  GLU A  81 -1  O  PHE A  80   N  ALA A  31           
SHEET    5   A 5 LEU A  66  THR A  72 -1  N  ILE A  70   O  TYR A  77           
SHEET    1   B 3 GLN A  85  ASP A  86  0                                        
SHEET    2   B 3 LEU A 133  ILE A 135 -1  O  ILE A 135   N  GLN A  85           
SHEET    3   B 3 ILE A 141  LEU A 143 -1  O  LYS A 142   N  LEU A 134           
LINK         C   ACE A   0                 N   MET A   1     1555   1555  1.33  
CISPEP   1 PRO A  253    PRO A  254          0         7.54                     
CRYST1   53.340   71.434   72.406  90.00  90.00  90.00 P 21 21 21    4          
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      0.018748  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013999  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013811        0.00000                         
HETATM    1  C   ACE A   0      40.807  33.635  39.882  1.00 27.76           C  
HETATM    2  O   ACE A   0      39.803  34.163  40.365  1.00 27.43           O  
HETATM    3  CH3 ACE A   0      42.068  34.466  39.623  1.00 28.59           C  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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