8HE7

ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor

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 9M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	48.428, 92.007, 162.805
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.420 - 2.100
R-factor	0.1933
Rwork	0.190
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cmw
RMSD bond length	0.002
RMSD bond angle	0.546
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.420	2.175
High resolution limit [Å]	2.090	2.100
Rmerge	0.155	0.141
Rmeas	0.171	0.156
Rpim	0.070	0.064
Number of reflections	41898	41506
<I/σ(I)>	6	11.17
Completeness [%]	95.9
Redundancy	5.7
CC(1/2)	0.995	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	2.5 M (NH4)2SO4, 100 mM Tris-HCl, pH 7.5