6BU6

Crystal Structure of the Human vaccinia-related kinase bound to a bis-difluorophenol-aminopyridine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979180
Spacegroup name	P 21 21 21
Unit cell lengths	92.215, 96.572, 193.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.980 - 1.800
R-factor	0.18551
Rwork	0.184
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3op5
RMSD bond length	0.012
RMSD bond angle	1.497
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]	19.980	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.129	2.177
Rmeas	0.139	2.349
Rpim	0.052	0.882
Number of reflections	159713	7810
<I/σ(I)>	13.9	1.5
Completeness [%]	99.9	100
Redundancy	13.6	13.6
CC(1/2)	0.999	0.698

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	22% PEG3350; 0.02M Lithium Sulfate; 0.1M Buffer system SBG pH 7.0