4YTC

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 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
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	94.569, 101.516, 68.377
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.760 - 2.160
R-factor	0.191
Rwork	0.190
R-free	0.21280
RMSD bond length	0.015
RMSD bond angle	1.450
Phasing software	BUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.760
High resolution limit [Å]	2.160
Number of reflections	17889
<I/σ(I)>	15.1
Completeness [%]	100.0
Redundancy	4.8

Crystallization Conditions

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