8HKO

Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Rucaparib

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	39.761, 86.286, 96.047
Unit cell angles	90.00, 90.39, 90.00

Refinement procedure

Resolution	36.650 - 2.100
R-factor	0.1659
Rwork	0.164
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Alphafold model
RMSD bond length	0.010
RMSD bond angle	1.417
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.650	2.175
High resolution limit [Å]	2.100	2.100
Number of reflections	37874	3743
<I/σ(I)>	17.08	5.5
Completeness [%]	99.8	99.97
Redundancy	5.9
CC(1/2)	0.997	0.942

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