7K7O

CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-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	2013-10-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	71.060, 66.620, 74.970
Unit cell angles	90.00, 112.94, 90.00

Refinement procedure

Resolution	47.940 - 2.820
R-factor	0.1813
Rwork	0.178
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nsl
RMSD bond length	0.010
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.940	2.970
High resolution limit [Å]	2.820	2.820
Rmerge		0.460
Number of reflections	15731	2294
<I/σ(I)>	12.5
Completeness [%]	99.7
Redundancy	3.4
CC(1/2)	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	200 mM ammonium sulfate, and 100 mM Cacodylate buffer, pH 7.5, 30%(W/V) PEG 5000 (Methyl Ether)