6NRI

Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT83

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	I 41 2 2
Unit cell lengths	92.616, 92.616, 142.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.200 - 2.200
R-factor	0.1876
Rwork	0.185
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID 6BHV
RMSD bond length	0.010
RMSD bond angle	1.341
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.200	48.150	2.270
High resolution limit [Å]	2.200	9.080	2.200
Rmerge	0.081	0.049	1.189
Rmeas	0.084	0.051	1.227
Rpim	0.021	0.015	0.303
Number of reflections	16019	276	1331
<I/σ(I)>	20.3
Completeness [%]	99.9	99.2	98.7
Redundancy	15.8	11.5	16.2
CC(1/2)	0.999	0.999	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	298	~20% PEG 3350, 0.2 M ammonium sulfate or sodium citrate, 100 mM Hepes pH 7.5