6WE3

Human PARP14 (ARTD8), catalytic fragment in complex with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9774
Spacegroup name	C 2 2 21
Unit cell lengths	82.353, 144.656, 82.541
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.650 - 1.950
R-factor	0.2387
Rwork	0.237
R-free	0.27290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3smj
RMSD bond length	0.010
RMSD bond angle	1.626
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	4.200	2.020
High resolution limit [Å]	1.950	3.330	1.950
Rmerge	0.099	0.069	0.727
Rmeas	0.108	0.075	0.805
Rpim	0.042	0.029	0.339
Total number of observations	227985
Number of reflections	35819	3673	3288
<I/σ(I)>	5
Completeness [%]	98.7	100	91.4
Redundancy	6.4	6.8	5.3
CC(1/2)		0.996	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	1.6 M Ammonium sulfate, 0.1 M MES pH 6.5, 10% v/v Jeffamine M-600