6NRH

Crystal Structure of human PARP-1 ART domain bound inhibitor UTT63

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	93.503, 93.503, 137.948
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.780 - 1.500
R-factor	0.1306
Rwork	0.129
R-free	0.15800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID 6BHV
RMSD bond length	0.009
RMSD bond angle	1.337
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]	47.780	47.730	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.041	0.033	1.360
Rmeas	0.041	0.034	1.408
Rpim	0.008	0.007	0.360
Number of reflections	49081	367	2356
<I/σ(I)>	36.7
Completeness [%]	100.0	99.7	99.4
Redundancy	24.1	20.3	14.7
CC(1/2)	1.000	1.000	0.783

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