5F20

Structure of TYK2 with inhibitor 4: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-07
Detector	ADSC QUANTUM 4
Wavelength(s)	0.98
Spacegroup name	P 61 2 2
Unit cell lengths	48.332, 48.332, 477.344
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.910
R-factor	0.2055
Rwork	0.201
R-free	0.28770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.307
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.900	7.860	2.900
Rmerge	0.130	0.038	0.782
Total number of observations	71029
Number of reflections	8088
<I/σ(I)>	5.7
Completeness [%]	95.8	99.8	63.2
Redundancy	8.8	6.9	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	15% PEG 5000 MME, and 100 mM Sodium Citrate (pH 6.0)