7ONT

PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	48.573, 92.621, 164.312
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.160 - 1.853
R-factor	0.2146
Rwork	0.213
R-free	0.24380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal model
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	AMoRE
Refinement software	BUSTER (2.11.8 (24-FEB-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.160	1.989
High resolution limit [Å]	1.850	1.850
Rmerge	0.143	1.354
Number of reflections	50296	2516
<I/σ(I)>	9.2	1.5
Completeness [%]	93.3
Redundancy	6.5
CC(1/2)	0.997	0.482

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9.5	293	2.5 M ammonium sulfate, 0.1 M Tris pH 8.5