GenomeNet

Database: PDB
Entry: 4O22
LinkDB: 4O22
Original site: 4O22 
HEADER    HYDROLASE/HYDROLASE INHIBITOR           16-DEC-13   4O22              
TITLE     BINARY COMPLEX OF METAL-FREE PKAC WITH SP20.                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA.;    
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: CATALYTIC SUBUNIT, UNP RESIDUES 16-351;                    
COMPND   5 SYNONYM: PKA C-ALPHA;                                                
COMPND   6 EC: 2.7.11.11;                                                       
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: PHOSPHORYLATED PEPTIDE PSP20.;                             
COMPND  10 CHAIN: S;                                                            
COMPND  11 FRAGMENT: UNP RESIDUES 6-25;                                         
COMPND  12 SYNONYM: PKI-ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA,   
COMPND  13 CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, MUSCLE/BRAIN ISOFORM;       
COMPND  14 ENGINEERED: YES;                                                     
COMPND  15 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: MOUSE;                                              
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 GENE: PKACA, PRKACA, PRKACA PKACA;                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  10 ORGANISM_COMMON: HUMAN;                                              
SOURCE  11 ORGANISM_TAXID: 9606;                                                
SOURCE  12 GENE: PKIA, PKIA PRKACN1, PRKACN1;                                   
SOURCE  13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  14 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    SER/THR KINASE, PHOSPHORYL TRANSFER, HYDROLASE-HYDROLASE INHIBITOR    
KEYWDS   2 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.DAS,A.Y.KOVALEVSKY,O.GERLITS,P.LANGAN,W.T.HELLER,M.KESHWANI,        
AUTHOR   2 S.S.TAYLOR                                                           
REVDAT   1   28-MAY-14 4O22    0                                                
JRNL        AUTH   O.GERLITS,A.DAS,M.M.KESHWANI,S.TAYLOR,M.J.WALTMAN,P.LANGAN,  
JRNL        AUTH 2 W.T.HELLER,A.KOVALEVSKY                                      
JRNL        TITL   METAL-FREE CAMP-DEPENDENT PROTEIN KINASE CAN CATALYZE        
JRNL        TITL 2 PHOSPHORYL TRANSFER.                                         
JRNL        REF    BIOCHEMISTRY                  V.  53  3179 2014              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   24786636                                                     
JRNL        DOI    10.1021/BI5000965                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: DEV_1370)                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.95                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.450                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 48408                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.187                           
REMARK   3   R VALUE            (WORKING SET) : 0.186                           
REMARK   3   FREE R VALUE                     : 0.219                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.130                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2000                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 45.9674 -  4.0964    1.00     3549   153  0.1858 0.2153        
REMARK   3     2  4.0964 -  3.2517    1.00     3405   147  0.1567 0.1746        
REMARK   3     3  3.2517 -  2.8407    1.00     3363   145  0.1694 0.2112        
REMARK   3     4  2.8407 -  2.5810    1.00     3357   145  0.1689 0.2096        
REMARK   3     5  2.5810 -  2.3960    1.00     3344   144  0.1663 0.2141        
REMARK   3     6  2.3960 -  2.2548    1.00     3299   142  0.1625 0.2052        
REMARK   3     7  2.2548 -  2.1418    1.00     3342   144  0.1648 0.2002        
REMARK   3     8  2.1418 -  2.0486    1.00     3306   142  0.1745 0.2100        
REMARK   3     9  2.0486 -  1.9697    1.00     3296   142  0.1931 0.2559        
REMARK   3    10  1.9697 -  1.9018    1.00     3281   141  0.2205 0.2440        
REMARK   3    11  1.9018 -  1.8423    1.00     3296   143  0.2323 0.2475        
REMARK   3    12  1.8423 -  1.7896    1.00     3275   141  0.2582 0.2921        
REMARK   3    13  1.7896 -  1.7425    0.99     3261   140  0.3043 0.3237        
REMARK   3    14  1.7425 -  1.7000    0.92     3034   131  0.3462 0.3828        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.240            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.550           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.006           3064                                  
REMARK   3   ANGLE     :  1.057           4145                                  
REMARK   3   CHIRALITY :  0.076            435                                  
REMARK   3   PLANARITY :  0.005            531                                  
REMARK   3   DIHEDRAL  : 14.015           1148                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 10                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: chain 'A' and (resid 15 through 54 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.5825  13.9363  -0.3387              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1421 T22:   0.1730                                     
REMARK   3      T33:   0.1679 T12:   0.0161                                     
REMARK   3      T13:  -0.0405 T23:  -0.0027                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1084 L22:   0.1777                                     
REMARK   3      L33:   0.1439 L12:  -0.0338                                     
REMARK   3      L13:  -0.0896 L23:  -0.1011                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0133 S12:  -0.0612 S13:   0.0390                       
REMARK   3      S21:   0.0608 S22:   0.0632 S23:   0.0367                       
REMARK   3      S31:   0.0847 S32:  -0.1429 S33:   0.0074                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: chain 'A' and (resid 55 through 81 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):   5.7164  21.6425   8.6704              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1627 T22:   0.1790                                     
REMARK   3      T33:   0.1926 T12:   0.0194                                     
REMARK   3      T13:  -0.0150 T23:  -0.0167                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0490 L22:   0.0236                                     
REMARK   3      L33:   0.0588 L12:   0.0109                                     
REMARK   3      L13:   0.0129 L23:   0.0465                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1795 S12:  -0.1322 S13:   0.2447                       
REMARK   3      S21:   0.1837 S22:   0.1721 S23:  -0.1475                       
REMARK   3      S31:  -0.0254 S32:   0.1198 S33:  -0.0001                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: chain 'A' and (resid 82 through 179 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):   2.4775   5.7448   6.9968              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1074 T22:   0.1290                                     
REMARK   3      T33:   0.1104 T12:  -0.0142                                     
REMARK   3      T13:   0.0073 T23:  -0.0005                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0966 L22:   0.3106                                     
REMARK   3      L33:   0.0889 L12:  -0.0949                                     
REMARK   3      L13:  -0.0014 L23:  -0.1245                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0072 S12:  -0.0180 S13:   0.0192                       
REMARK   3      S21:   0.0410 S22:   0.0513 S23:   0.0429                       
REMARK   3      S31:   0.0038 S32:  -0.0544 S33:   0.0000                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: chain 'A' and (resid 180 through 233 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  11.2489  -2.9455   1.3366              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1436 T22:   0.1255                                     
REMARK   3      T33:   0.1166 T12:   0.0048                                     
REMARK   3      T13:   0.0114 T23:   0.0023                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1311 L22:   0.1133                                     
REMARK   3      L33:   0.0867 L12:   0.0736                                     
REMARK   3      L13:   0.1070 L23:   0.0258                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0466 S12:   0.0023 S13:  -0.0525                       
REMARK   3      S21:  -0.0367 S22:  -0.0441 S23:   0.0190                       
REMARK   3      S31:   0.0566 S32:   0.0645 S33:   0.0000                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: chain 'A' and (resid 234 through 252 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  21.8492  -8.1533  11.1578              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1528 T22:   0.2361                                     
REMARK   3      T33:   0.1855 T12:  -0.0014                                     
REMARK   3      T13:  -0.0250 T23:   0.0172                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0068 L22:   0.0289                                     
REMARK   3      L33:   0.0131 L12:  -0.0109                                     
REMARK   3      L13:   0.0051 L23:  -0.0229                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0349 S12:  -0.0608 S13:  -0.0339                       
REMARK   3      S21:   0.1690 S22:  -0.1140 S23:  -0.1280                       
REMARK   3      S31:   0.1851 S32:   0.3613 S33:  -0.0001                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: chain 'A' and (resid 253 through 297 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   5.5822 -17.1313   5.7884              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2409 T22:   0.1350                                     
REMARK   3      T33:   0.1696 T12:  -0.0239                                     
REMARK   3      T13:  -0.0276 T23:   0.0070                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2803 L22:   0.0667                                     
REMARK   3      L33:   0.2134 L12:   0.0098                                     
REMARK   3      L13:  -0.0996 L23:  -0.0136                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0342 S12:  -0.0463 S13:  -0.3493                       
REMARK   3      S21:  -0.0901 S22:  -0.0499 S23:   0.0691                       
REMARK   3      S31:   0.3886 S32:  -0.0660 S33:  -0.0141                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: chain 'A' and (resid 298 through 316 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -10.2604  -4.8690  13.1976              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1764 T22:   0.3061                                     
REMARK   3      T33:   0.2391 T12:  -0.0640                                     
REMARK   3      T13:   0.0489 T23:   0.0504                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0962 L22:   0.2065                                     
REMARK   3      L33:   0.2563 L12:  -0.1001                                     
REMARK   3      L13:   0.1095 L23:  -0.0216                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0141 S12:  -0.1396 S13:  -0.0871                       
REMARK   3      S21:   0.2065 S22:   0.0841 S23:   0.3672                       
REMARK   3      S31:  -0.1580 S32:  -0.2155 S33:   0.1009                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: chain 'A' and (resid 317 through 350 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   8.4772  21.2011  10.5757              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2500 T22:   0.2203                                     
REMARK   3      T33:   0.2398 T12:   0.0519                                     
REMARK   3      T13:  -0.0613 T23:  -0.0160                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0115 L22:   0.5557                                     
REMARK   3      L33:   0.4366 L12:  -0.0987                                     
REMARK   3      L13:  -0.0474 L23:   0.1625                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0223 S12:  -0.1099 S13:   0.0980                       
REMARK   3      S21:   0.2047 S22:   0.2197 S23:  -0.2828                       
REMARK   3      S31:   0.0907 S32:   0.1736 S33:   0.2848                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: chain 'S' and (resid 605 through 611 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  18.5320  -9.2221  24.0426              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1688 T22:   0.1867                                     
REMARK   3      T33:   0.1348 T12:  -0.0195                                     
REMARK   3      T13:  -0.0260 T23:  -0.0176                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0039 L22:   0.0069                                     
REMARK   3      L33:   0.0044 L12:   0.0019                                     
REMARK   3      L13:   0.0039 L23:   0.0001                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0666 S12:   0.0176 S13:  -0.0409                       
REMARK   3      S21:   0.0017 S22:  -0.0573 S23:   0.0768                       
REMARK   3      S31:   0.0082 S32:  -0.0456 S33:  -0.0000                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: chain 'S' and (resid 612 through 624 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  18.8890   2.5732  12.2637              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1840 T22:   0.1765                                     
REMARK   3      T33:   0.1578 T12:  -0.0366                                     
REMARK   3      T13:  -0.0554 T23:   0.0186                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0296 L22:   0.0195                                     
REMARK   3      L33:   0.0050 L12:   0.0153                                     
REMARK   3      L13:  -0.0072 L23:   0.0054                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1144 S12:   0.1701 S13:   0.0474                       
REMARK   3      S21:  -0.0224 S22:  -0.0187 S23:  -0.1143                       
REMARK   3      S31:  -0.0462 S32:   0.1934 S33:  -0.0000                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4O22 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JAN-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB083943.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-AUG-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 19-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9798                             
REMARK 200  MONOCHROMATOR                  : ROSENBAUM-ROCK HIGH-RESOLUTION     
REMARK 200                                   SI(111) DOUBLE-CRYSTAL             
REMARK 200                                   MONOCHROMATOR. LN2 COOLED FIRST    
REMARK 200                                   CRYSTAL, SAGITTAL FOCUSING 2ND     
REMARK 200                                   CRYSTAL.                           
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 48412                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.2                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.74                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 92.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX PHASER                                         
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.08                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.57                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM MES PH 6.5, 5 MM DTT, 15-20%      
REMARK 280  PEG 3350., VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K          
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       28.31500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       39.31000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       48.93000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       39.31000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       28.31500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       48.93000            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1980 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 16310 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -3.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, S                                  
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     HIS A     9                                                      
REMARK 465     HIS A    10                                                      
REMARK 465     HIS A    11                                                      
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     HIS A  12    CG   ND1  CD2  CE1  NE2                             
REMARK 470     HIS A  13    CG   ND1  CD2  CE1  NE2                             
REMARK 470     HIS A  14    CG   ND1  CD2  CE1  NE2                             
REMARK 475                                                                      
REMARK 475 ZERO OCCUPANCY RESIDUES                                              
REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO OCCUPANCY.             
REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES MAY NOT                
REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;                      
REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE)          
REMARK 475   M RES C  SSEQI                                                     
REMARK 475     SEP A   139                                                      
REMARK 475     TPO A   197                                                      
REMARK 475     SEP A   338                                                      
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     ARG S  618   CZ                                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   570     O    HOH A   616              2.12            
REMARK 500   O    HOH A   503     O    HOH A   589              2.12            
REMARK 500   OE2  GLU A    91     O    HOH A   546              2.12            
REMARK 500   OE1  GLU A    86     O    HOH A   615              2.16            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A   570     O    HOH S   713     2554     2.06            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ASP A 166       41.12   -149.15                                   
REMARK 500    ASP A 184       83.52     65.24                                   
REMARK 500    ASN A 216     -158.04   -132.17                                   
REMARK 500    LEU A 273       44.93    -91.97                                   
REMARK 500    LEU A 277      -47.83    -26.03                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4O21   RELATED DB: PDB                                   
DBREF  4O22 A   15   350  UNP    P05132   KAPCA_MOUSE     16    351             
DBREF  4O22 S  605   624  UNP    P61925   IPKA_HUMAN       6     25             
SEQADV 4O22 HIS A    9  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O22 HIS A   10  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O22 HIS A   11  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O22 HIS A   12  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O22 HIS A   13  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O22 HIS A   14  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O22 ALA S  620  UNP  P61925    ASN    21 ENGINEERED MUTATION            
SEQADV 4O22 SER S  621  UNP  P61925    ALA    22 ENGINEERED MUTATION            
SEQRES   1 A  342  HIS HIS HIS HIS HIS HIS VAL LYS GLU PHE LEU ALA LYS          
SEQRES   2 A  342  ALA LYS GLU ASP PHE LEU LYS LYS TRP GLU THR PRO SER          
SEQRES   3 A  342  GLN ASN THR ALA GLN LEU ASP GLN PHE ASP ARG ILE LYS          
SEQRES   4 A  342  THR LEU GLY THR GLY SER PHE GLY ARG VAL MET LEU VAL          
SEQRES   5 A  342  LYS HIS LYS GLU SER GLY ASN HIS TYR ALA MET LYS ILE          
SEQRES   6 A  342  LEU ASP LYS GLN LYS VAL VAL LYS LEU LYS GLN ILE GLU          
SEQRES   7 A  342  HIS THR LEU ASN GLU LYS ARG ILE LEU GLN ALA VAL ASN          
SEQRES   8 A  342  PHE PRO PHE LEU VAL LYS LEU GLU PHE SER PHE LYS ASP          
SEQRES   9 A  342  ASN SER ASN LEU TYR MET VAL MET GLU TYR VAL ALA GLY          
SEQRES  10 A  342  GLY GLU MET PHE SER HIS LEU ARG ARG ILE GLY ARG PHE          
SEQRES  11 A  342  SEP GLU PRO HIS ALA ARG PHE TYR ALA ALA GLN ILE VAL          
SEQRES  12 A  342  LEU THR PHE GLU TYR LEU HIS SER LEU ASP LEU ILE TYR          
SEQRES  13 A  342  ARG ASP LEU LYS PRO GLU ASN LEU LEU ILE ASP GLN GLN          
SEQRES  14 A  342  GLY TYR ILE GLN VAL THR ASP PHE GLY PHE ALA LYS ARG          
SEQRES  15 A  342  VAL LYS GLY ARG THR TRP TPO LEU CYS GLY THR PRO GLU          
SEQRES  16 A  342  TYR LEU ALA PRO GLU ILE ILE LEU SER LYS GLY TYR ASN          
SEQRES  17 A  342  LYS ALA VAL ASP TRP TRP ALA LEU GLY VAL LEU ILE TYR          
SEQRES  18 A  342  GLU MET ALA ALA GLY TYR PRO PRO PHE PHE ALA ASP GLN          
SEQRES  19 A  342  PRO ILE GLN ILE TYR GLU LYS ILE VAL SER GLY LYS VAL          
SEQRES  20 A  342  ARG PHE PRO SER HIS PHE SER SER ASP LEU LYS ASP LEU          
SEQRES  21 A  342  LEU ARG ASN LEU LEU GLN VAL ASP LEU THR LYS ARG PHE          
SEQRES  22 A  342  GLY ASN LEU LYS ASN GLY VAL ASN ASP ILE LYS ASN HIS          
SEQRES  23 A  342  LYS TRP PHE ALA THR THR ASP TRP ILE ALA ILE TYR GLN          
SEQRES  24 A  342  ARG LYS VAL GLU ALA PRO PHE ILE PRO LYS PHE LYS GLY          
SEQRES  25 A  342  PRO GLY ASP THR SER ASN PHE ASP ASP TYR GLU GLU GLU          
SEQRES  26 A  342  GLU ILE ARG VAL SEP ILE ASN GLU LYS CYS GLY LYS GLU          
SEQRES  27 A  342  PHE THR GLU PHE                                              
SEQRES   1 S   20  THR THR TYR ALA ASP PHE ILE ALA SER GLY ARG THR GLY          
SEQRES   2 S   20  ARG ARG ALA SER ILE HIS ASP                                  
MODRES 4O22 SEP A  139  SER  PHOSPHOSERINE                                      
MODRES 4O22 TPO A  197  THR  PHOSPHOTHREONINE                                   
MODRES 4O22 SEP A  338  SER  PHOSPHOSERINE                                      
HET    SEP  A 139      10                                                       
HET    TPO  A 197      11                                                       
HET    SEP  A 338      10                                                       
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETSYN     SEP PHOSPHONOSERINE                                                  
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   1  SEP    2(C3 H8 N O6 P)                                              
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   3  HOH   *271(H2 O)                                                    
HELIX    1   1 HIS A   12  THR A   32  1                                  21    
HELIX    2   2 GLN A   39  ASP A   41  5                                   3    
HELIX    3   3 LYS A   76  LEU A   82  1                                   7    
HELIX    4   4 GLN A   84  GLN A   96  1                                  13    
HELIX    5   5 GLU A  127  GLY A  136  1                                  10    
HELIX    6   6 SEP A  139  LEU A  160  1                                  22    
HELIX    7   7 LYS A  168  GLU A  170  5                                   3    
HELIX    8   8 THR A  201  LEU A  205  5                                   5    
HELIX    9   9 ALA A  206  LEU A  211  1                                   6    
HELIX   10  10 LYS A  217  GLY A  234  1                                  18    
HELIX   11  11 GLN A  242  GLY A  253  1                                  12    
HELIX   12  12 SER A  262  LEU A  273  1                                  12    
HELIX   13  13 ASP A  276  ARG A  280  5                                   5    
HELIX   14  14 VAL A  288  ASN A  293  1                                   6    
HELIX   15  15 HIS A  294  ALA A  298  5                                   5    
HELIX   16  16 ASP A  301  GLN A  307  1                                   7    
HELIX   17  17 THR S  606  ALA S  612  1                                   7    
SHEET    1   A 5 PHE A  43  THR A  51  0                                        
SHEET    2   A 5 GLY A  55  HIS A  62 -1  O  LEU A  59   N  LYS A  47           
SHEET    3   A 5 HIS A  68  ASP A  75 -1  O  MET A  71   N  MET A  58           
SHEET    4   A 5 ASN A 115  GLU A 121 -1  O  MET A 118   N  LYS A  72           
SHEET    5   A 5 LEU A 106  LYS A 111 -1  N  GLU A 107   O  VAL A 119           
SHEET    1   B 2 LEU A 162  ILE A 163  0                                        
SHEET    2   B 2 LYS A 189  ARG A 190 -1  O  LYS A 189   N  ILE A 163           
SHEET    1   C 2 LEU A 172  ILE A 174  0                                        
SHEET    2   C 2 ILE A 180  VAL A 182 -1  O  GLN A 181   N  LEU A 173           
SHEET    1   D 2 CYS A 199  GLY A 200  0                                        
SHEET    2   D 2 ILE S 622  HIS S 623 -1  O  ILE S 622   N  GLY A 200           
LINK         C   PHE A 138                 N   SEP A 139     1555   1555  1.33  
LINK         C   SEP A 139                 N   GLU A 140     1555   1555  1.33  
LINK         C   TRP A 196                 N   TPO A 197     1555   1555  1.33  
LINK         C   TPO A 197                 N   LEU A 198     1555   1555  1.33  
LINK         C   VAL A 337                 N   SEP A 338     1555   1555  1.33  
LINK         C   SEP A 338                 N   ILE A 339     1555   1555  1.33  
CRYST1   56.630   97.860   78.620  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      0.017658  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010219  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012719        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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