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Database: PDB
Entry: 6E21
LinkDB: 6E21
Original site: 6E21 
HEADER    TRANSFERASE                             10-JUL-18   6E21              
TITLE     JOINT X-RAY/NEUTRON STRUCTURE OF PKAC WITH PRODUCTS SR2-ADP AND       
TITLE    2 PHOSPHORYLATED PEPTIDE SP20                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA;     
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: PKA C-ALPHA;                                                
COMPND   5 EC: 2.7.11.11;                                                       
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: PSP20;                                                     
COMPND   9 CHAIN: B;                                                            
COMPND  10 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: MOUSE;                                              
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 GENE: PRKACA, PKACA;                                                 
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 SYNTHETIC: YES;                                                      
SOURCE  10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  11 ORGANISM_TAXID: 9606                                                 
KEYWDS    PROTEIN KINASE, PHOSPHORYLATED PRODUCT COMPLEX, TRANSFERASE           
EXPDTA    X-RAY DIFFRACTION; NEUTRON DIFFRACTION                                
AUTHOR    A.KOVALEVSKY,O.O.GERLITS,S.TAYLOR                                     
REVDAT   2   10-APR-19 6E21    1       JRNL                                     
REVDAT   1   03-APR-19 6E21    0                                                
JRNL        AUTH   O.GERLITS,K.L.WEISS,M.P.BLAKELEY,G.VEGLIA,S.S.TAYLOR,        
JRNL        AUTH 2 A.KOVALEVSKY                                                 
JRNL        TITL   ZOOMING IN ON PROTONS: NEUTRON STRUCTURE OF PROTEIN KINASE A 
JRNL        TITL 2 TRAPPED IN A PRODUCT COMPLEX.                                
JRNL        REF    SCI ADV                       V.   5 V0482 2019              
JRNL        REFN                   ESSN 2375-2548                               
JRNL        PMID   30906862                                                     
JRNL        DOI    10.1126/SCIADV.AAV0482                                       
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   P.D.ADAMS,M.MUSTYAKIMOV,P.V.AFONINE,P.LANGAN                 
REMARK   1  TITL   GENERALIZED X-RAY AND NEUTRON CRYSTALLOGRAPHIC ANALYSIS:     
REMARK   1  TITL 2 MORE ACCURATE AND COMPLETE STRUCTURES FOR BIOLOGICAL         
REMARK   1  TITL 3 MACROMOLECULES.                                              
REMARK   1  REF    ACTA CRYSTALLOGR. D BIOL.     V.  65   567 2009              
REMARK   1  REF  2 CRYSTALLOGR.                                                 
REMARK   1  REFN                   ESSN 1399-0047                               
REMARK   1  PMID   19465771                                                     
REMARK   1  DOI    10.1107/S0907444909011548                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : NCNS 1.0.0                                           
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN,MUSTYAKIMOV,               
REMARK   3               : AFONINE,LANGAN                                       
REMARK   3  X-RAY DATA.                                                         
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 3.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 73.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 24119                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : FREE R-VALUE                    
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.187                           
REMARK   3   FREE R VALUE                     : 0.217                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1170                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 8                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.00                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.09                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 44.80                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 1723                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2120                       
REMARK   3   BIN FREE R VALUE                    : 0.2050                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.00                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 85                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.022                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2940                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 29                                      
REMARK   3   SOLVENT ATOMS            : 152                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 30.03                          
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  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.23                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.16                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.24                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.14                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.008                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.000                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   3  NEUTRON DATA.                                                       
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 3.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 60.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 10012                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : FREE R-VALUE                    
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.226                           
REMARK   3   FREE R VALUE                     : 0.275                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 474                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 8                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.50                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.61                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 40.90                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 819                          
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3540                       
REMARK   3   BIN FREE R VALUE                    : 0.3500                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.00                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 34                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.060                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2940                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 29                                      
REMARK   3   SOLVENT ATOMS            : 152                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 30.03                          
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  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.36                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.61                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.40                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.59                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.008                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.000                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6E21 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-JUL-18.                  
REMARK 100 THE DEPOSITION ID IS D_1000235586.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-SEP-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 293                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : OSMIC VARIMAX                      
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 30175                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 91.7                               
REMARK 200  DATA REDUNDANCY                : 4.200                              
REMARK 200  R MERGE                    (I) : 0.06900                            
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) : 2.00                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.07                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 91.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.54200                            
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, CNS                                           
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 230                                                                      
REMARK 230 EXPERIMENTAL DETAILS                                                 
REMARK 230  EXPERIMENT TYPE                : NEUTRON DIFFRACTION                
REMARK 230  DATE OF DATA COLLECTION        : 18-SEP-15                          
REMARK 230  TEMPERATURE           (KELVIN) : 293.0                              
REMARK 230  PH                             : NULL                               
REMARK 230  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 230                                                                      
REMARK 230  NEUTRON SOURCE                 : NUCLEAR REACTOR                    
REMARK 230  BEAMLINE                       : NULL                               
REMARK 230  WAVELENGTH OR RANGE        (A) : 2.8-4.0                            
REMARK 230  MONOCHROMATOR                  : NULL                               
REMARK 230  OPTICS                         : COLLIMATORS                        
REMARK 230                                                                      
REMARK 230  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 230  DETECTOR MANUFACTURER          : LADI III                           
REMARK 230  INTENSITY-INTEGRATION SOFTWARE : HKL-3000, LAUEGEN                  
REMARK 230  DATA SCALING SOFTWARE          : HKL-3000, LSCALE                   
REMARK 230                                                                      
REMARK 230  NUMBER OF UNIQUE REFLECTIONS   : 10426                              
REMARK 230  RESOLUTION RANGE HIGH      (A) : 2.500                              
REMARK 230  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 230  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 230                                                                      
REMARK 230 OVERALL.                                                             
REMARK 230  COMPLETENESS FOR RANGE     (%) : 62.0                               
REMARK 230  DATA REDUNDANCY                : 3.400                              
REMARK 230  R MERGE                    (I) : 0.15300                            
REMARK 230  R SYM                      (I) : NULL                               
REMARK 230  <I/SIGMA(I)> FOR THE DATA SET  : 7.7000                             
REMARK 230                                                                      
REMARK 230 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 230  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50                     
REMARK 230  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.64                     
REMARK 230  COMPLETENESS FOR SHELL     (%) : 43.6                               
REMARK 230  DATA REDUNDANCY IN SHELL       : 1.90                               
REMARK 230  R MERGE FOR SHELL          (I) : 0.18100                            
REMARK 230  R SYM FOR SHELL            (I) : NULL                               
REMARK 230  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 230                                                                      
REMARK 230 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 230 SOFTWARE USED : PHASER, CNS                                          
REMARK 230 STARTING MODEL: NULL                                                 
REMARK 230                                                                      
REMARK 230 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 54.63                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.71                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM MES, PH 6.5, 5 MM DTT, PEG4000,   
REMARK 280  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       29.66600            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       50.14600            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       39.94900            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       50.14600            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       29.66600            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       39.94900            
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: 22570 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 15120 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -63.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     GLY A     1                                                      
REMARK 465     ASN A     2                                                      
REMARK 465     ALA A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     ALA A     6                                                      
REMARK 465     LYS A     7                                                      
REMARK 465     LYS A     8                                                      
REMARK 465     GLY A     9                                                      
REMARK 465     SER A    10                                                      
REMARK 465     GLU A    11                                                      
REMARK 465     GLN A    12                                                      
REMARK 465     GLU A    13                                                      
REMARK 465     SER A    14                                                      
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   DG1  THR A   195     O1P  TPO A   197              1.48            
REMARK 500   HG1  THR A   195     O1P  TPO A   197              1.48            
REMARK 500   O    DOD A   524     D1   DOD A   619              1.54            
REMARK 500   D1   DOD A   603     O    DOD A   604              1.54            
REMARK 500   D1   DOD A   509     O    DOD B   704              1.56            
REMARK 500   O    GLY A   178     D2   DOD A   505              1.56            
REMARK 500   DD1  HIS A   260     O    DOD A   504              1.56            
REMARK 500   O    GLU A   208     D1   DOD A   507              1.57            
REMARK 500   DZ2  LYS A    72     OE2  GLU A    91              1.58            
REMARK 500   O    TPO A   197     DH   TYR A   215              1.58            
REMARK 500   O    ALA B   620     D1   DOD B   702              1.60            
REMARK 500   DZ3  LYS A    92     O    DOD A   516              1.60            
REMARK 500   HZ3  LYS A    92     O    DOD A   516              1.60            
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    ASN A  36       70.84     32.31                                   
REMARK 500    ASP A 166       37.37   -149.70                                   
REMARK 500    ASP A 184       83.41     63.02                                   
REMARK 500    LEU A 273       47.90    -88.65                                   
REMARK 500    LYS A 319       53.13   -110.93                                   
REMARK 500    CYS A 343       51.59     38.36                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              SR A 402  SR                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASN A 171   OD1                                                    
REMARK 620 2 ASP A 184   OD2  82.6                                              
REMARK 620 3 DOD B 703   O    93.5  77.2                                        
REMARK 620 4 ADP A 403   O1B 157.0  93.8 108.0                                  
REMARK 620 5 ADP A 403   O1A  84.2  78.7 155.8  72.8                            
REMARK 620 6 DOD A 547   O    71.1 149.1 119.5 103.9  82.6                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              SR A 401  SR                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A 184   OD1                                                    
REMARK 620 2 ASP A 184   OD2  45.6                                              
REMARK 620 3 SEP B 621   O1P 131.1  86.6                                        
REMARK 620 4 DOD A 537   O    64.7  64.3  88.0                                  
REMARK 620 5 ADP A 403   O2B  84.1  85.5 105.2 146.6                            
REMARK 620 6 DOD A 533   O    75.8 118.2 152.6 112.5  68.0                      
REMARK 620 7 DOD A 624   O   108.5 130.9  94.8  66.7 139.8  78.1                
REMARK 620 N                    1     2     3     4     5     6                 
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SR A 401                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SR A 402                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ADP A 403                 
DBREF  6E21 A    1   350  UNP    P05132   KAPCA_MOUSE      2    351             
DBREF  6E21 B  605   624  PDB    6E21     6E21           605    624             
SEQADV 6E21 HIS A   -5  UNP  P05132              EXPRESSION TAG                 
SEQADV 6E21 HIS A   -4  UNP  P05132              EXPRESSION TAG                 
SEQADV 6E21 HIS A   -3  UNP  P05132              EXPRESSION TAG                 
SEQADV 6E21 HIS A   -2  UNP  P05132              EXPRESSION TAG                 
SEQADV 6E21 HIS A   -1  UNP  P05132              EXPRESSION TAG                 
SEQADV 6E21 HIS A    0  UNP  P05132              EXPRESSION TAG                 
SEQRES   1 A  356  HIS HIS HIS HIS HIS HIS GLY ASN ALA ALA ALA ALA LYS          
SEQRES   2 A  356  LYS GLY SER GLU GLN GLU SER VAL LYS GLU PHE LEU ALA          
SEQRES   3 A  356  LYS ALA LYS GLU ASP PHE LEU LYS LYS TRP GLU THR PRO          
SEQRES   4 A  356  SER GLN ASN THR ALA GLN LEU ASP GLN PHE ASP ARG ILE          
SEQRES   5 A  356  LYS THR LEU GLY THR GLY SER PHE GLY ARG VAL MET LEU          
SEQRES   6 A  356  VAL LYS HIS LYS GLU SER GLY ASN HIS TYR ALA MET LYS          
SEQRES   7 A  356  ILE LEU ASP LYS GLN LYS VAL VAL LYS LEU LYS GLN ILE          
SEQRES   8 A  356  GLU HIS THR LEU ASN GLU LYS ARG ILE LEU GLN ALA VAL          
SEQRES   9 A  356  ASN PHE PRO PHE LEU VAL LYS LEU GLU PHE SER PHE LYS          
SEQRES  10 A  356  ASP ASN SER ASN LEU TYR MET VAL MET GLU TYR VAL ALA          
SEQRES  11 A  356  GLY GLY GLU MET PHE SER HIS LEU ARG ARG ILE GLY ARG          
SEQRES  12 A  356  PHE SEP GLU PRO HIS ALA ARG PHE TYR ALA ALA GLN ILE          
SEQRES  13 A  356  VAL LEU THR PHE GLU TYR LEU HIS SER LEU ASP LEU ILE          
SEQRES  14 A  356  TYR ARG ASP LEU LYS PRO GLU ASN LEU LEU ILE ASP GLN          
SEQRES  15 A  356  GLN GLY TYR ILE GLN VAL THR ASP PHE GLY PHE ALA LYS          
SEQRES  16 A  356  ARG VAL LYS GLY ARG THR TRP TPO LEU CYS GLY THR PRO          
SEQRES  17 A  356  GLU TYR LEU ALA PRO GLU ILE ILE LEU SER LYS GLY TYR          
SEQRES  18 A  356  ASN LYS ALA VAL ASP TRP TRP ALA LEU GLY VAL LEU ILE          
SEQRES  19 A  356  TYR GLU MET ALA ALA GLY TYR PRO PRO PHE PHE ALA ASP          
SEQRES  20 A  356  GLN PRO ILE GLN ILE TYR GLU LYS ILE VAL SER GLY LYS          
SEQRES  21 A  356  VAL ARG PHE PRO SER HIS PHE SER SER ASP LEU LYS ASP          
SEQRES  22 A  356  LEU LEU ARG ASN LEU LEU GLN VAL ASP LEU THR LYS ARG          
SEQRES  23 A  356  PHE GLY ASN LEU LYS ASN GLY VAL ASN ASP ILE LYS ASN          
SEQRES  24 A  356  HIS LYS TRP PHE ALA THR THR ASP TRP ILE ALA ILE TYR          
SEQRES  25 A  356  GLN ARG LYS VAL GLU ALA PRO PHE ILE PRO LYS PHE LYS          
SEQRES  26 A  356  GLY PRO GLY ASP THR SER ASN PHE ASP ASP TYR GLU GLU          
SEQRES  27 A  356  GLU GLU ILE ARG VAL SEP ILE ASN GLU LYS CYS GLY LYS          
SEQRES  28 A  356  GLU PHE THR GLU PHE                                          
SEQRES   1 B   20  THR THR TYR ALA ASP PHE ILE ALA SER GLY ARG THR GLY          
SEQRES   2 B   20  ARG ARG ALA SEP ILE HIS ASP                                  
MODRES 6E21 SEP A  139  SER  MODIFIED RESIDUE                                   
MODRES 6E21 TPO A  197  THR  MODIFIED RESIDUE                                   
MODRES 6E21 SEP A  338  SER  MODIFIED RESIDUE                                   
HET    SEP  A 139      14                                                       
HET    TPO  A 197      17                                                       
HET    SEP  A 338      14                                                       
HET    SEP  B 621      15                                                       
HET     SR  A 401       1                                                       
HET     SR  A 402       1                                                       
HET    ADP  A 403      39                                                       
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM      SR STRONTIUM ION                                                    
HETNAM     ADP ADENOSINE-5'-DIPHOSPHATE                                         
HETSYN     SEP PHOSPHONOSERINE                                                  
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   1  SEP    3(C3 H8 N O6 P)                                              
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   3   SR    2(SR 2+)                                                     
FORMUL   5  ADP    C10 H15 N5 O10 P2                                            
FORMUL   6  DOD   *152(D2 O)                                                    
HELIX    1 AA1 GLU A   17  THR A   32  1                                  16    
HELIX    2 AA2 GLN A   39  ASP A   41  5                                   3    
HELIX    3 AA3 LYS A   76  LEU A   82  1                                   7    
HELIX    4 AA4 GLN A   84  GLN A   96  1                                  13    
HELIX    5 AA5 GLU A  127  GLY A  136  1                                  10    
HELIX    6 AA6 SEP A  139  LEU A  160  1                                  22    
HELIX    7 AA7 LYS A  168  GLU A  170  5                                   3    
HELIX    8 AA8 THR A  201  LEU A  205  5                                   5    
HELIX    9 AA9 ALA A  206  LEU A  211  1                                   6    
HELIX   10 AB1 LYS A  217  GLY A  234  1                                  18    
HELIX   11 AB2 GLN A  242  GLY A  253  1                                  12    
HELIX   12 AB3 SER A  262  LEU A  273  1                                  12    
HELIX   13 AB4 VAL A  288  ASN A  293  1                                   6    
HELIX   14 AB5 HIS A  294  ALA A  298  5                                   5    
HELIX   15 AB6 ASP A  301  GLN A  307  1                                   7    
HELIX   16 AB7 THR B  606  ALA B  612  1                                   7    
SHEET    1 AA1 5 PHE A  43  THR A  51  0                                        
SHEET    2 AA1 5 GLY A  55  HIS A  62 -1  O  VAL A  57   N  LEU A  49           
SHEET    3 AA1 5 HIS A  68  ASP A  75 -1  O  MET A  71   N  MET A  58           
SHEET    4 AA1 5 ASN A 115  GLU A 121 -1  O  MET A 118   N  LYS A  72           
SHEET    5 AA1 5 LEU A 106  LYS A 111 -1  N  PHE A 108   O  VAL A 119           
SHEET    1 AA2 2 LEU A 162  ILE A 163  0                                        
SHEET    2 AA2 2 LYS A 189  ARG A 190 -1  O  LYS A 189   N  ILE A 163           
SHEET    1 AA3 2 LEU A 172  ILE A 174  0                                        
SHEET    2 AA3 2 ILE A 180  VAL A 182 -1  O  GLN A 181   N  LEU A 173           
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         OD1 ASN A 171                SR    SR A 402     1555   1555  2.73  
LINK         OD1 ASP A 184                SR    SR A 401     1555   1555  2.85  
LINK         OD2 ASP A 184                SR    SR A 402     1555   1555  2.69  
LINK         OD2 ASP A 184                SR    SR A 401     1555   1555  2.78  
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  
LINK         C   ALA B 620                 N   SEP B 621     1555   1555  1.33  
LINK         C   SEP B 621                 N   ILE B 622     1555   1555  1.33  
LINK         O1P SEP B 621                SR    SR A 401     1555   1555  2.49  
LINK        SR    SR A 401                 O   DOD A 537     1555   1555  2.97  
LINK        SR    SR A 401                 O2B ADP A 403     1555   1555  2.70  
LINK        SR    SR A 401                 O   DOD A 533     1555   1555  2.82  
LINK        SR    SR A 401                 O   DOD A 624     1555   1555  2.87  
LINK        SR    SR A 402                 O   DOD B 703     1555   1555  2.81  
LINK        SR    SR A 402                 O1B ADP A 403     1555   1555  2.61  
LINK        SR    SR A 402                 O1A ADP A 403     1555   1555  2.58  
LINK        SR    SR A 402                 O   DOD A 547     1555   1555  2.88  
SITE     1 AC1  6 ASP A 184  ADP A 403  DOD A 533  DOD A 537                    
SITE     2 AC1  6 DOD A 624  SEP B 621                                          
SITE     1 AC2  6 ASN A 171  ASP A 184  ADP A 403  DOD A 547                    
SITE     2 AC2  6 DOD B 703  DOD B 707                                          
SITE     1 AC3 25 GLY A  50  GLY A  52  VAL A  57  ALA A  70                    
SITE     2 AC3 25 LYS A  72  VAL A 104  GLU A 121  TYR A 122                    
SITE     3 AC3 25 VAL A 123  GLU A 127  GLU A 170  ASN A 171                    
SITE     4 AC3 25 LEU A 173  THR A 183  ASP A 184  PHE A 327                    
SITE     5 AC3 25  SR A 401   SR A 402  DOD A 509  DOD A 517                    
SITE     6 AC3 25 DOD A 533  DOD A 547  ARG B 618  SEP B 621                    
SITE     7 AC3 25 DOD B 704                                                     
CRYST1   59.332   79.898  100.292  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      0.016854  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012516  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009971        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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