4GJ3

Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Detector technology	PIXEL
Collection date	2012-04-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	36.229, 74.203, 105.891
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.280 - 2.500
R-factor	0.2117
Rwork	0.207
R-free	0.26010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nz0
RMSD bond length	0.007
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.300	2.630
High resolution limit [Å]	2.500	2.500
Rmerge	0.800	0.435
Number of reflections	9108
<I/σ(I)>	16.3	4.2
Completeness [%]	88.2	90.1
Redundancy	4.5	4.5

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