6CFM

Crystal Structure of the Human vaccinia-related kinase bound to a propynyl-pteridinone inhibitor

Replaces:  6BW7

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 315
Wavelength(s)	0.979100
Spacegroup name	P 21 21 21
Unit cell lengths	91.618, 96.839, 192.318
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.450
R-factor	0.20328
Rwork	0.201
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3op5
RMSD bond length	0.008
RMSD bond angle	1.234
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]	20.000	2.510
High resolution limit [Å]	2.450	2.450
Rmerge	0.195	1.367
Rmeas	0.230	1.609
Rpim	0.121	0.840
Number of reflections	63204	4241
<I/σ(I)>	8.1	1.3
Completeness [%]	98.9	94.9
Redundancy	6.7	6.7
CC(1/2)	0.992	0.594

Crystallization Conditions

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