7K7Q

CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}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	2014-10-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	70.060, 65.880, 75.250
Unit cell angles	90.00, 112.90, 90.00

Refinement procedure

Resolution	28.300 - 2.270
R-factor	0.1911
Rwork	0.190
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nsl
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.750	2.620
High resolution limit [Å]	2.270	2.270
Rmerge	0.050	0.320
Number of reflections	28974	10115
<I/σ(I)>	13.2	3.2
Completeness [%]	99.2	99.6
Redundancy	3.4

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)