6BP0

Crystal Structure of the Human vaccinia-related kinase 1 bound to (R)-2-phenylaminopteridinone 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	92.222, 95.118, 193.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.810 - 1.900
R-factor	0.1886
Rwork	0.187
R-free	0.22589
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3op5
RMSD bond length	0.010
RMSD bond angle	1.305
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.810	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.126	1.982
Rpim	0.051	0.813
Number of reflections	133129	6456
<I/σ(I)>	13
Completeness [%]	99.2	98.6
Redundancy	13.7	13
CC(1/2)	0.999	0.560

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