6BRU

Crystal Structure of the Human vaccinia-related kinase bound to a (S)-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	92.755, 97.138, 193.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.910 - 1.800
R-factor	0.19558
Rwork	0.195
R-free	0.21426
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3op5
RMSD bond length	0.013
RMSD bond angle	1.517
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]	19.910	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.119	1.438
Rpim	0.074	0.903
Number of reflections	162036	7946
<I/σ(I)>	8.9	1.1
Completeness [%]	99.9	100
Redundancy	6.9	6.7
CC(1/2)	0.997	0.575

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