6NPN

Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine-3-hydroxyindazole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.968580
Spacegroup name	P 21 21 21
Unit cell lengths	92.530, 96.321, 191.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.18835
Rwork	0.187
R-free	0.21796
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3op5
RMSD bond length	0.010
RMSD bond angle	1.314
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.220
High resolution limit [Å]	2.200	2.200
Rmerge	0.232	1.944
Rpim	0.068	0.575
Number of reflections	87245	4398
<I/σ(I)>	10.1	1.5
Completeness [%]	99.8	99.9
Redundancy	13.4	13.3
CC(1/2)	0.996	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	27.5% PEG 3350, 20 mM Li2SO4, 0.1M SBG, pH 6.0