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Database: PDB
Entry: 6F1K
LinkDB: 6F1K
Original site: 6F1K 
HEADER    DNA BINDING PROTEIN                     22-NOV-17   6F1K              
TITLE     STRUCTURE OF ARTD2/PARP2 WGR DOMAIN BOUND TO DOUBLE STRAND DNA WITHOUT
TITLE    2 5'PHOSPHATE                                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: POLY [ADP-RIBOSE] POLYMERASE 2;                            
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: HPARP-2,ADP-RIBOSYLTRANSFERASE DIPHTHERIA TOXIN-LIKE 2,     
COMPND   5 ARTD2,NAD(+) ADP-RIBOSYLTRANSFERASE 2,ADPRT-2,POLY[ADP-RIBOSE]       
COMPND   6 SYNTHASE 2,PADPRT-2;                                                 
COMPND   7 EC: 2.4.2.30;                                                        
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: DNA (5'-                                                   
COMPND  11 D(*GP*CP*CP*TP*AP*GP*CP*TP*AP*CP*GP*TP*AP*GP*CP*TP*AP*GP*GP*C)-3');  
COMPND  12 CHAIN: C;                                                            
COMPND  13 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: PARP2, ADPRT2, ADPRTL2;                                        
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI-PICHIA PASTORIS SHUTTLE VECTOR   
SOURCE   7 PPPARG4;                                                             
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 1182032;                                    
SOURCE   9 MOL_ID: 2;                                                           
SOURCE  10 SYNTHETIC: YES;                                                      
SOURCE  11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  12 ORGANISM_TAXID: 9606                                                 
KEYWDS    ADP-RIBOSYLATION, DNA REPAIR, DNA END JOINING, ARTD2, NON-            
KEYWDS   2 PHOSPHORYLATED DNA, DNA BINDING PROTEIN                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.OBAJI,T.HAIKARAINEN,L.LEHTIO                                        
REVDAT   4   16-OCT-19 6F1K    1       REMARK                                   
REVDAT   3   26-DEC-18 6F1K    1       JRNL                                     
REVDAT   2   24-OCT-18 6F1K    1       JRNL                                     
REVDAT   1   10-OCT-18 6F1K    0                                                
JRNL        AUTH   E.OBAJI,T.HAIKARAINEN,L.LEHTIO                               
JRNL        TITL   STRUCTURAL BASIS FOR DNA BREAK RECOGNITION BY ARTD2/PARP2.   
JRNL        REF    NUCLEIC ACIDS RES.            V.  46 12154 2018              
JRNL        REFN                   ESSN 1362-4962                               
JRNL        PMID   30321391                                                     
JRNL        DOI    10.1093/NAR/GKY927                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0155                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.98                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 15320                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.216                           
REMARK   3   R VALUE            (WORKING SET) : 0.214                           
REMARK   3   FREE R VALUE                     : 0.250                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 807                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.20                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.26                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1100                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.91                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3210                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 58                           
REMARK   3   BIN FREE R VALUE                    : 0.3410                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 977                                     
REMARK   3   NUCLEIC ACID ATOMS       : 407                                     
REMARK   3   HETEROGEN ATOMS          : 7                                       
REMARK   3   SOLVENT ATOMS            : 39                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 60.31                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.19000                                              
REMARK   3    B22 (A**2) : 0.19000                                              
REMARK   3    B33 (A**2) : -0.63000                                             
REMARK   3    B12 (A**2) : 0.10000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.185         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.171         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.140         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 12.092        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.955                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.931                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1459 ; 0.010 ; 0.017       
REMARK   3   BOND LENGTHS OTHERS               (A):  1172 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2048 ; 1.480 ; 1.675       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  2713 ; 1.154 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   118 ; 6.008 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    54 ;38.204 ;25.556       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   187 ;15.662 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     4 ; 9.650 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   196 ; 0.080 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1386 ; 0.008 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   344 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):   475 ; 1.348 ; 3.447       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   474 ; 1.347 ; 3.440       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):   592 ; 2.295 ; 5.153       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):   593 ; 2.294 ; 5.162       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   984 ; 1.834 ; 3.686       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):   984 ; 1.825 ; 3.686       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  1457 ; 3.040 ; 5.500       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  1736 ; 5.388 ;36.766       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  1736 ; 5.386 ;36.767       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 2                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    91        A   209                          
REMARK   3    ORIGIN FOR THE GROUP (A): -52.6936  13.6935   6.9793              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2049 T22:   0.0504                                     
REMARK   3      T33:   0.0638 T12:  -0.0490                                     
REMARK   3      T13:   0.0317 T23:  -0.0260                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1215 L22:   3.7557                                     
REMARK   3      L33:   4.3088 L12:   0.0551                                     
REMARK   3      L13:  -0.6427 L23:   0.7945                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0000 S12:   0.0885 S13:   0.2493                       
REMARK   3      S21:  -0.2609 S22:   0.2322 S23:  -0.3902                       
REMARK   3      S31:  -0.3886 S32:   0.3988 S33:  -0.2323                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C     1        C    20                          
REMARK   3    ORIGIN FOR THE GROUP (A): -76.8063  24.2888 -18.2775              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5913 T22:   0.2486                                     
REMARK   3      T33:   0.2438 T12:   0.1721                                     
REMARK   3      T13:  -0.0563 T23:  -0.0177                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7854 L22:   7.0171                                     
REMARK   3      L33:   2.8221 L12:  -5.0984                                     
REMARK   3      L13:   3.2479 L23:  -4.4415                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4632 S12:   0.3825 S13:  -0.0177                       
REMARK   3      S21:  -0.3518 S22:  -0.4599 S23:   0.0549                       
REMARK   3      S31:   0.2622 S32:   0.2775 S33:  -0.0033                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 6F1K COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 22-NOV-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200007567.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 03-MAY-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 4.9                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I04                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.98                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M-F               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16127                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.460                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 9.710                              
REMARK 200  R MERGE                    (I) : 0.08000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 19.1900                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.40                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 10.00                              
REMARK 200  R MERGE FOR SHELL          (I) : 1.55700                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.600                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PARP2 HOMOLOGY MODEL                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 65.49                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.56                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG MME 5000 0.1 M NA-ACETATE ETHYLENE   
REMARK 280  GLYCO, PH 4.9, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 63 2 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z                                                
REMARK 290       3555   -X+Y,-X,Z                                               
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+1/2                                            
REMARK 290       6555   X-Y,X,Z+1/2                                             
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   X-Y,-Y,-Z                                               
REMARK 290       9555   -X,-X+Y,-Z                                              
REMARK 290      10555   -Y,-X,-Z+1/2                                            
REMARK 290      11555   -X+Y,Y,-Z+1/2                                           
REMARK 290      12555   X,X-Y,-Z+1/2                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       36.79000            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       36.79000            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       36.79000            
REMARK 290   SMTRY1   7 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   7  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   9 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   9  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  10  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  10 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000       36.79000            
REMARK 290   SMTRY1  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000       36.79000            
REMARK 290   SMTRY1  12  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000       36.79000            
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DODECAMERIC                
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 18920 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 53430 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -142.0 KCAL/MOL                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2 -0.500000 -0.866025  0.000000     -119.27000            
REMARK 350   BIOMT2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3 -0.500000  0.866025  0.000000      -59.63500            
REMARK 350   BIOMT2   3 -0.866025 -0.500000  0.000000     -103.29085            
REMARK 350   BIOMT3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   4  0.500000 -0.866025  0.000000      -59.63500            
REMARK 350   BIOMT2   4 -0.866025 -0.500000  0.000000     -103.29085            
REMARK 350   BIOMT3   4  0.000000  0.000000 -1.000000       36.79000            
REMARK 350   BIOMT1   5 -1.000000  0.000000  0.000000     -119.27000            
REMARK 350   BIOMT2   5  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   5  0.000000  0.000000 -1.000000       36.79000            
REMARK 350   BIOMT1   6  0.500000  0.866025  0.000000        0.00000            
REMARK 350   BIOMT2   6  0.866025 -0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   6  0.000000  0.000000 -1.000000       36.79000            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
REMARK 350   BIOMT1   7 -1.000000  0.000000  0.000000     -119.27000            
REMARK 350   BIOMT2   7  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   7  0.000000  0.000000  1.000000       36.79000            
REMARK 350   BIOMT1   8  0.500000  0.866025  0.000000      -59.63500            
REMARK 350   BIOMT2   8 -0.866025  0.500000  0.000000     -103.29085            
REMARK 350   BIOMT3   8  0.000000  0.000000  1.000000       36.79000            
REMARK 350   BIOMT1   9  0.500000 -0.866025  0.000000        0.00000            
REMARK 350   BIOMT2   9  0.866025  0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   9  0.000000  0.000000  1.000000       36.79000            
REMARK 350   BIOMT1  10 -0.500000  0.866025  0.000000     -119.27000            
REMARK 350   BIOMT2  10  0.866025  0.500000  0.000000        0.00000            
REMARK 350   BIOMT3  10  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT1  11  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2  11  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3  11  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT1  12 -0.500000 -0.866025  0.000000      -59.63500            
REMARK 350   BIOMT2  12 -0.866025  0.500000  0.000000     -103.29085            
REMARK 350   BIOMT3  12  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     GLY A    90                                                      
REMARK 465     THR A   210                                                      
REMARK 465     ASN A   211                                                      
REMARK 465     THR A   212                                                      
REMARK 465     GLN A   213                                                      
REMARK 465     ASP A   214                                                      
REMARK 465     GLU A   215                                                      
REMARK 465     GLU A   216                                                      
REMARK 465     GLU A   217                                                      
REMARK 465     THR A   218                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500     DC C   3   O5' -  P   -  OP2 ANGL. DEV. =  -7.6 DEGREES          
REMARK 500     DT C   4   O5' -  P   -  OP2 ANGL. DEV. =  -7.8 DEGREES          
REMARK 500     DG C  14   C3' -  C2' -  C1' ANGL. DEV. =  -5.2 DEGREES          
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 129       76.00   -164.19                                   
REMARK 500    SER A 166     -142.66     55.82                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CL C 101                  
DBREF  6F1K A   90   218  UNP    Q9UGN5   PARP2_HUMAN     90    218             
DBREF  6F1K C    1    20  PDB    6F1K     6F1K             1     20             
SEQRES   1 A  129  GLY LYS ALA PRO VAL ASP PRO GLU CYS THR ALA LYS VAL          
SEQRES   2 A  129  GLY LYS ALA HIS VAL TYR CYS GLU GLY ASN ASP VAL TYR          
SEQRES   3 A  129  ASP VAL MET LEU ASN GLN THR ASN LEU GLN PHE ASN ASN          
SEQRES   4 A  129  ASN LYS TYR TYR LEU ILE GLN LEU LEU GLU ASP ASP ALA          
SEQRES   5 A  129  GLN ARG ASN PHE SER VAL TRP MET ARG TRP GLY ARG VAL          
SEQRES   6 A  129  GLY LYS MET GLY GLN HIS SER LEU VAL ALA CYS SER GLY          
SEQRES   7 A  129  ASN LEU ASN LYS ALA LYS GLU ILE PHE GLN LYS LYS PHE          
SEQRES   8 A  129  LEU ASP LYS THR LYS ASN ASN TRP GLU ASP ARG GLU LYS          
SEQRES   9 A  129  PHE GLU LYS VAL PRO GLY LYS TYR ASP MET LEU GLN MET          
SEQRES  10 A  129  ASP TYR ALA THR ASN THR GLN ASP GLU GLU GLU THR              
SEQRES   1 C   20   DG  DC  DC  DT  DA  DG  DC  DT  DA  DC  DG  DT  DA          
SEQRES   2 C   20   DG  DC  DT  DA  DG  DG  DC                                  
HET    GOL  A 301       6                                                       
HET     CL  C 101       1                                                       
HETNAM     GOL GLYCEROL                                                         
HETNAM      CL CHLORIDE ION                                                     
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   3  GOL    C3 H8 O3                                                     
FORMUL   4   CL    CL 1-                                                        
FORMUL   5  HOH   *39(H2 O)                                                     
HELIX    1 AA1 ASN A  168  LYS A  185  1                                  18    
HELIX    2 AA2 ASN A  187  PHE A  194  5                                   8    
SHEET    1 AA1 4 ALA A 105  VAL A 107  0                                        
SHEET    2 AA1 4 ASN A 128  ASP A 139 -1  O  GLU A 138   N  HIS A 106           
SHEET    3 AA1 4 PHE A 145  ARG A 153 -1  O  ARG A 150   N  LEU A 133           
SHEET    4 AA1 4 GLN A 159  SER A 166 -1  O  SER A 166   N  PHE A 145           
SHEET    1 AA2 4 ALA A 105  VAL A 107  0                                        
SHEET    2 AA2 4 ASN A 128  ASP A 139 -1  O  GLU A 138   N  HIS A 106           
SHEET    3 AA2 4 ASP A 116  ASN A 123 -1  N  VAL A 117   O  ILE A 134           
SHEET    4 AA2 4 ASP A 202  LEU A 204 -1  O  LEU A 204   N  MET A 118           
SHEET    1 AA3 2 CYS A 109  GLU A 110  0                                        
SHEET    2 AA3 2 ASP A 113  VAL A 114 -1  O  ASP A 113   N  GLU A 110           
SITE     1 AC1  5 ASN A 129  TYR A 131  ARG A 150  VAL A 154                    
SITE     2 AC1  5 GLY A 155                                                     
SITE     1 AC2  3 ASN A 127   DG C  18   DG C  19                               
CRYST1  119.270  119.270   73.580  90.00  90.00 120.00 P 63 2 2     12          
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      0.008384  0.004841  0.000000        0.00000                         
SCALE2      0.000000  0.009681  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013591        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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