4GIH

Tyk2 (JH1) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	173
Detector technology	PIXEL
Collection date	2012-03-14
Detector	PSI PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	36.165, 74.378, 105.855
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.930 - 2.000
R-factor	0.1893
Rwork	0.188
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nz0
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	19107
<I/σ(I)>	19.29	4.1
Completeness [%]	95.7	77.5
Redundancy	5.9	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	20-25%(w/v) PEG3350 and 0.2M Mg sulfate, 0.1M MES pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K