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8HLR

Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to Fluzoparib (SHR3162)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL02U1
Synchrotron siteSSRF
BeamlineBL02U1
Temperature [K]100
Detector technologyPIXEL
Collection date2022-08-20
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.979183
Spacegroup nameP 21 21 21
Unit cell lengths48.814, 92.746, 164.026
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution46.790 - 2.850
R-factor0.2399
Rwork0.237
R-free0.28810
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.003
RMSD bond angle0.558
Data scaling softwareAimless
Phasing softwareMOLREP
Refinement softwareREFMAC (v8)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]46.7902.952
High resolution limit [Å]2.8502.850
Number of reflections173781669
<I/σ(I)>15.01
Completeness [%]95.5
Redundancy7
CC(1/2)0.9970.782
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2912.5 M ammonium sulfate, 100 mM Tris-HCl, pH 7.5

221051

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