8FZ1

Crystal structure of human PARP1 ART domain bound to inhibitor UKTT22 (compound 14)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1158
Spacegroup name	P 61
Unit cell lengths	95.598, 95.598, 128.814
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.800 - 2.700
R-factor	0.1931
Rwork	0.191
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.889
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.800	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.099	0.797
Rmeas	0.111	0.902
Rpim	0.051	0.418
Total number of observations	83907	11055
Number of reflections	18458	2452
<I/σ(I)>	10.3	1.7
Completeness [%]	99.9
Redundancy	4.5	4.5
CC(1/2)	0.997	0.723

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG3000, 0.1 M sodium citrate pH 5.5