8JNY

Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a pyrazolopyrimidine carboxamide 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	2022-08-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979183
Spacegroup name	P 1 21 1
Unit cell lengths	40.103, 87.547, 96.866
Unit cell angles	90.00, 90.44, 90.00

Refinement procedure

Resolution	42.380 - 3.200
R-factor	0.2218
Rwork	0.220
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.616
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.380	3.320
High resolution limit [Å]	3.200	3.200
Number of reflections	11162	11153
<I/σ(I)>	11.08
Completeness [%]	99.8
Redundancy	6
CC(1/2)	0.993	0.857

Crystallization Conditions

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