8HKS

Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Pamiparib(BGB-290)

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	2022-01-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97919
Spacegroup name	P 1 21 1
Unit cell lengths	81.006, 86.333, 103.619
Unit cell angles	90.00, 112.44, 90.00

Refinement procedure

Resolution	95.770 - 2.800
R-factor	0.184
Rwork	0.181
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Alphafold model
RMSD bond length	0.003
RMSD bond angle	0.600
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.770	2.900
High resolution limit [Å]	2.800	2.800
Number of reflections	31716	2855
<I/σ(I)>	16.27
Completeness [%]	94.8
Redundancy	3.6
CC(1/2)	0.994	0.861

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