8HKN

Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to approved drug Fluzoparib

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	41.010, 85.584, 95.413
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	36.980 - 2.500
R-factor	0.1852
Rwork	0.181
R-free	0.26120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Alphafold model
RMSD bond length	0.009
RMSD bond angle	1.588
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.980	2.589
High resolution limit [Å]	2.500	2.500
Number of reflections	22769	2278
<I/σ(I)>	24.39
Completeness [%]	99.2
Redundancy	4.8
CC(1/2)	0.999	0.965

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