6CZ3

Structure of the PTK6 kinase domain bound to a type I inhibitor (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-26
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	H 3
Unit cell lengths	107.910, 107.910, 84.794
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.610 - 1.800
R-factor	0.197
Rwork	0.196
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.900
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]	38.610	2.010
High resolution limit [Å]	1.800	1.800
Rmerge	0.039	0.468
Rmeas	0.043	0.515
Rpim	0.018	0.215
Number of reflections	34192
<I/σ(I)>	24.3	3.7
Completeness [%]	99.9	100
Redundancy	5.8	5.7
CC(1/2)	1.000	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	288	3.4 M Potassium acetate, 0.1 M bicine, pH 7.5, 13oC