6DD4

Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine 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	2017-12-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.968610
Spacegroup name	P 21 21 21
Unit cell lengths	91.596, 96.168, 191.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.960 - 2.100
R-factor	0.19622
Rwork	0.195
R-free	0.22555
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3op5
RMSD bond length	0.012
RMSD bond angle	1.498
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.960	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.106	1.157
Rpim	0.066	0.736
Number of reflections	99522	4898
<I/σ(I)>	11.9	1.5
Completeness [%]	100.0	100
Redundancy	6.7	6.5
CC(1/2)	0.998	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	27.5% PEG3350, 200 mM LiSO4, 0.1M SBG, pH 7.0