4YTI

Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	94.932, 100.981, 68.407
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.490 - 2.520
R-factor	0.2077
Rwork	0.207
R-free	0.21720
RMSD bond length	0.013
RMSD bond angle	1.440
Phasing software	BUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.490
High resolution limit [Å]	2.520
Number of reflections	11356
<I/σ(I)>	17.2
Completeness [%]	99.3
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.7-2.1 DL-malic acid pH 7.0, 2mM DTT