4PY1

Crystal structure of Tyk2 in complex with compound 15, 6-((2,5-dimethoxyphenyl)thio)-3-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	173
Detector technology	PIXEL
Collection date	2011-08-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	36.470, 73.510, 103.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.750 - 2.160
R-factor	0.1844
Rwork	0.181
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.090
Data scaling software	SCALA
Phasing software	BUSTER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.800	2.163
High resolution limit [Å]	2.156	2.156
Rmerge	0.070
Number of reflections	15340
Completeness [%]	97.1	91.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.1 M Bis-tris pH 5.5, 250 mM NaCl, 10 mM TCEP, 33-40% PEG-3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K