5V7W

Crystal structure of human PARP14 bound to 2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	277
Detector technology	CCD
Collection date	2014-04-26
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.2398
Spacegroup name	C 2 2 21
Unit cell lengths	83.049, 144.907, 83.428
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.450 - 2.650
R-factor	0.20678
Rwork	0.204
R-free	0.26595
RMSD bond length	0.006
RMSD bond angle	0.958
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall
Low resolution limit [Å]	72.450
High resolution limit [Å]	2.600
Number of reflections	14247
<I/σ(I)>	9.8
Completeness [%]	99.9
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	20% PEG3350, 0.2M Sodium-malonate, pH 7.2-7.8