6CZ4

Structure of the PTK6 kinase domain bound to a type II inhibitor 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	37.914, 54.873, 134.629
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.820 - 1.500
R-factor	0.203
Rwork	0.203
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	CNX
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.820	1.560
High resolution limit [Å]	1.480	1.480
Rmerge	0.037	0.418
Rmeas	0.041	0.485
Rpim	0.016	0.239
Number of reflections	46820	5842
<I/σ(I)>	22.9	2.6
Completeness [%]	97.9	86.8
Redundancy	5.9	3.6
CC(1/2)	0.999	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286	1.25 M Sodium dihydrogen phosphate, 0.89 M di-Potassium hydrogen phosphate, 0.2 M Lithium sulfate, 0.1 M CHES, pH 9.8, 13o C