8HLR

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	48.814, 92.746, 164.026
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.790 - 2.850
R-factor	0.2399
Rwork	0.237
R-free	0.28810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.558
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (v8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.790	2.952
High resolution limit [Å]	2.850	2.850
Number of reflections	17378	1669
<I/σ(I)>	15.01
Completeness [%]	95.5
Redundancy	7
CC(1/2)	0.997	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	2.5 M ammonium sulfate, 100 mM Tris-HCl, pH 7.5