5V7T

crystal structure of PARP14 bound to N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	277
Detector technology	CCD
Collection date	2014-05-23
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1271
Spacegroup name	P 62 2 2
Unit cell lengths	83.301, 83.301, 129.940
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	72.140 - 2.300
R-factor	0.22139
Rwork	0.221
R-free	0.29097
RMSD bond length	0.005
RMSD bond angle	0.889
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.140	2.360
High resolution limit [Å]	2.300	2.300
Number of reflections	14218	752
<I/σ(I)>	24.1
Completeness [%]	95.5	88
Redundancy	5.7

Crystallization Conditions

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