6WE4

Human PARP14 (ARTD8), catalytic fragment in complex with compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0782
Spacegroup name	P 21 21 21
Unit cell lengths	40.107, 67.109, 144.832
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.420 - 1.600
R-factor	0.2301
Rwork	0.228
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3smj
RMSD bond length	0.010
RMSD bond angle	1.416
Data reduction software	xia2
Data scaling software	Aimless (0.5.31)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.420	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.070	1.026
Rmeas	0.073
Rpim	0.020	0.287
Number of reflections	52466	3801
<I/σ(I)>	14.2
Completeness [%]	99.8	99.9
Redundancy	13.1	13.3
CC(1/2)	0.999	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.2 M Lithium nitrate, 14% w/v PEG 3350