6CQH

Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.968620
Spacegroup name	P 21 21 21
Unit cell lengths	92.492, 96.560, 193.395
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.670 - 2.150
R-factor	0.2026
Rwork	0.201
R-free	0.23885
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3op5
RMSD bond length	0.010
RMSD bond angle	1.307
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]	29.670	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.181	1.020
Rmeas	0.223	1.262
Rpim	0.128	0.732
Number of reflections	94709	4626
<I/σ(I)>	6.5	1.4
Completeness [%]	99.9	99.9
Redundancy	5.3	5.3
CC(1/2)	0.990	0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	25% PEG3350, 300 mM LiSO4, 0.1M SBG, pH 6.0, 30% glycerol