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5WS0

Structure of human PARP1 catalytic domain bound to a benzoimidazole 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 lengths48.590, 92.110, 163.730
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution81.860 - 2.600
R-factor0.21531
Rwork0.212
R-free0.27713
RMSD bond length0.013
RMSD bond angle1.750
Data reduction softwareiMOSFLM
Data scaling softwareSCALEPACK
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0123)
Data quality characteristics
 Overall
Low resolution limit [Å]81.860
High resolution limit [Å]2.600
Number of reflections22997
<I/σ(I)>12.1
Completeness [%]98.3
Redundancy5.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.52982.5M AMMONIUM SULFATE, 100mM TRIS

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