6NZP

CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)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	71.630, 66.970, 75.100
Unit cell angles	90.00, 113.34, 90.00

Refinement procedure

Resolution	48.040 - 2.350
R-factor	0.191
Rwork	0.189
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wov
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.040	2.610
High resolution limit [Å]	2.340	2.340
Rmerge	0.093	0.865
Number of reflections	16712	16712
<I/σ(I)>	9.5	1.4
Completeness [%]	89.6	62.4
Redundancy	3.4	3.1

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)