6NSL

CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound-6c AKA 6-((1-(4-CYANOPHENY L)-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)AMINO)-N-CYCLOPROPYL-8-(M ETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-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	2012-03-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	70.015, 65.654, 74.680
Unit cell angles	90.00, 112.70, 90.00

Refinement procedure

Resolution	28.940 - 2.150
R-factor	0.203
Rwork	0.202
R-free	0.21300
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.530	47.530
High resolution limit [Å]	2.150	6.800
Number of reflections	33875
<I/σ(I)>	15.6	48.9
Completeness [%]	99.3	97
Redundancy	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	200 mM ammonium sulfate, and 100 mM sodium cacodylate buffer, pH 6.5, 30%(W/V) PEG 5000 (Methyl Ether)