6G0W

Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor MCD72

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	83.314, 83.314, 255.495
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.826 - 2.340
R-factor	0.2262
Rwork	0.224
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f1l
RMSD bond length	0.009
RMSD bond angle	1.111
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.830	2.480
High resolution limit [Å]	2.340	2.340
Rmeas	0.208	1.396
Number of reflections	23094	3594
<I/σ(I)>	13.2	2.1
Completeness [%]	99.6	98.8
Redundancy	25.3	25.3
CC(1/2)	0.999	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	20% (w/v) PEG6000, 0.2M magnesium chloride, 0.1M MES