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5WRZ

Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL17U
Synchrotron siteSSRF
BeamlineBL17U
Temperature [K]100
Detector technologyCCD
Collection date2015-06-05
DetectorADSC QUANTUM 315r
Wavelength(s)0.987
Spacegroup nameP 21 21 21
Unit cell lengths48.770, 92.350, 163.200
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution81.600 - 2.200
R-factor0.23284
Rwork0.230
R-free0.27962
RMSD bond length0.016
RMSD bond angle1.807
Data reduction softwareiMOSFLM
Data scaling softwareSCALEPACK
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0123)
Data quality characteristics
 Overall
Low resolution limit [Å]81.600
High resolution limit [Å]2.200
Number of reflections38297
<I/σ(I)>13.2
Completeness [%]99.8
Redundancy6.9
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.52982.5M AMMONIUM SULFATE, 100mM TRIS

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