3NYX

Non-phosphorylated TYK2 JH1 domain with Quinoline-Thiadiazole-Thiophene Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	110
Detector technology	CCD
Collection date	2008-06-28
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9774
Spacegroup name	P 21 21 21
Unit cell lengths	55.318, 70.436, 86.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.500
R-factor	0.21902
Rwork	0.215
R-free	0.27481
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nz0
RMSD bond length	0.010
RMSD bond angle	1.555
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.400
Number of reflections	12234
<I/σ(I)>	10
Completeness [%]	99.5
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG3350, sodium acetate, pH 0.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K