4YTH

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

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	2005-06-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	95.770, 99.930, 68.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.140 - 2.040
R-factor	0.1853
Rwork	0.184
R-free	0.21520
RMSD bond length	0.015
RMSD bond angle	1.390
Phasing software	BUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall
Low resolution limit [Å]	69.140
High resolution limit [Å]	2.040
Number of reflections	21266
<I/σ(I)>	15
Completeness [%]	99.9
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