6NCG

Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to pyridin-benzenesulfonamide 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 315r
Wavelength(s)	0.979100
Spacegroup name	P 21 21 21
Unit cell lengths	54.528, 67.625, 171.346
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.100 - 2.450
R-factor	0.22443
Rwork	0.221
R-free	0.29694
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uu1
RMSD bond length	0.008
RMSD bond angle	1.199
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.100	2.550
High resolution limit [Å]	2.450	2.450
Rmerge	0.137	1.773
Rmeas	0.150	1.960
Rpim	0.061	0.824
Number of reflections	24095	2679
<I/σ(I)>	10.8	1.2
Completeness [%]	99.9	99.9
Redundancy	10.6	10.3
CC(1/2)	0.998	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	293	27.5% PEG3350; 200 mM LiSO4; 0.1M SBG (each Sodium-tartrate + Bis-Tris + Glycylglycine) pH 6.0