8HE8

Human ADP-ribosyltransferase 2 (PARP2) 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	2021-12-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	41.113, 103.362, 134.925
Unit cell angles	90.00, 92.04, 90.00

Refinement procedure

Resolution	41.090 - 3.050
R-factor	0.2098
Rwork	0.207
R-free	0.25630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tvj
RMSD bond length	0.003
RMSD bond angle	0.673
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.260	3.159
High resolution limit [Å]	3.050	3.050
Rmerge	0.146	0.589
Rmeas	0.164	0.657
Rpim	0.071	0.285
Number of reflections	19445	2013
<I/σ(I)>	10.18	2.46
Completeness [%]	90.0	92.04
Redundancy	4.7	4.7
CC(1/2)	0.989	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	25% PEG-3350, 0.1 M Tris-HCl pH 8.3-8.5