8FYY

Crystal structure of human PARP1 ART domain bound to inhibitor UKTT5 (compound 10)

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)	1.115
Spacegroup name	P 61 2 2
Unit cell lengths	92.732, 92.732, 136.359
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.560 - 2.800
R-factor	0.2023
Rwork	0.199
R-free	0.27280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.628
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.310	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.234	1.027
Rmeas	0.252	1.109
Rpim	0.092	0.412
Total number of observations	63121	8799
Number of reflections	9015	1282
<I/σ(I)>	7.6	1.8
Completeness [%]	99.8
Redundancy	7	6.9
CC(1/2)	0.989	0.764

Crystallization Conditions

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