8HLQ

Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Niraparib (MK-4827)

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 1 21 1
Unit cell lengths	41.431, 88.089, 95.731
Unit cell angles	90.00, 90.49, 90.00

Refinement procedure

Resolution	41.430 - 2.700
R-factor	0.2291
Rwork	0.226
R-free	0.28160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold model
RMSD bond length	0.004
RMSD bond angle	0.591
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.430	2.796
High resolution limit [Å]	2.700	2.700
Number of reflections	19017	1891
<I/σ(I)>	15.54
Completeness [%]	99.9
Redundancy	5.1
CC(1/2)	0.998	0.853

Crystallization Conditions

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