8HLJ

Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Olaparib (AZD2281)

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	2023-05-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979183
Spacegroup name	P 1 21 1
Unit cell lengths	40.902, 86.288, 95.828
Unit cell angles	90.00, 90.44, 90.00

Refinement procedure

Resolution	47.910 - 2.240
R-factor	0.2022
Rwork	0.200
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold model
RMSD bond length	0.004
RMSD bond angle	0.745
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.910	2.320
High resolution limit [Å]	2.240	2.240
Number of reflections	31971	3066
<I/σ(I)>	17.93
Completeness [%]	99.4
Redundancy	6.4
CC(1/2)	0.998	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296.5	25% PEG-3350, 0.1 M Tris-HCl pH 8.5