6OVA

Crystal Structure of TYK2 with novel pyrrolidinone inhibitor

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	2014-02-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 61 2 2
Unit cell lengths	48.073, 48.073, 475.025
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.170 - 2.500
R-factor	0.1995
Rwork	0.197
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.378
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.078	0.033	0.297
Total number of observations	112859
Number of reflections	12106	823	382
<I/σ(I)>	10.2
Completeness [%]	95.8	99.8	63.7
Redundancy	9.3	8.2	5.6

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)