5UKF

Crystal Structure of the Human Vaccinia-related Kinase 1 Bound to an Oxindole Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976250
Spacegroup name	P 21 21 21
Unit cell lengths	92.138, 96.051, 192.741
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.190 - 2.400
R-factor	0.179
Rwork	0.177
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3op5
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.560	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.076	0.747
Rpim	0.028	0.352
Number of reflections	67658	4493
<I/σ(I)>	14.2	0.5
Completeness [%]	99.9	99.4
Redundancy	6.6	3.1
CC(1/2)	0.999	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	27.5% PEG 3350; 0.3M AmSO4; 0.1M HEPES pH 7.0