5F1Z

Structure of TYK2 with inhibitor 16: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-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	2012-11-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 61 2 2
Unit cell lengths	47.805, 47.805, 476.248
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.650
R-factor	0.2201
Rwork	0.216
R-free	0.31000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.034
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.127	0.068	0.551
Total number of observations	92057
Number of reflections	14704
<I/σ(I)>	7.1
Completeness [%]	99.0	99.8	94.6
Redundancy	6.3	6	4

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)