8FYZ

Crystal structure of human PARP1 ART domain bound to inhibitor UKTT10 (compound 13)

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	95.881, 95.881, 130.711
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.940 - 3.400
R-factor	0.2218
Rwork	0.219
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.592
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]	47.940	3.670
High resolution limit [Å]	3.400	3.400
Rmerge	0.479	2.023
Rmeas	0.492	2.083
Rpim	0.111	0.490
Total number of observations	186832	35465
Number of reflections	9441	1951
<I/σ(I)>	7.9	2.2
Completeness [%]	100.0
Redundancy	19.8	18.2
CC(1/2)	0.977	0.474

Crystallization Conditions

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