6NZQ

CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE

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	PIXEL
Collection date	2013-09-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	71.010, 67.450, 75.120
Unit cell angles	90.00, 112.73, 90.00

Refinement procedure

Resolution	69.290 - 2.110
R-factor	0.199
Rwork	0.197
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wov
RMSD bond length	0.010
RMSD bond angle	1.130
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]	69.290	2.420
High resolution limit [Å]	2.110	2.120
Rmerge	0.103	0.060
Number of reflections	19966	19960
<I/σ(I)>	7.4	1.6
Completeness [%]	89.3	56
Redundancy	3.8	3.5

Crystallization Conditions

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