5J87

Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a Highly Selective Irreversible BTK Kinase Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	193
Detector technology	PIXEL
Collection date	2015-10-23
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	41.761, 93.550, 145.889
Unit cell angles	90.00, 89.94, 90.00

Refinement procedure

Resolution	48.630 - 1.590
R-factor	0.2204
Rwork	0.216
R-free	0.24770
RMSD bond length	0.020
RMSD bond angle	1.730
Data scaling software	HKL-3000
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall
Low resolution limit [Å]	48.630
High resolution limit [Å]	1.590
Number of reflections	136878
<I/σ(I)>	15.8
Completeness [%]	91.0
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	298	0.2M magnesium chloride ,0.1M sodium cacodylate pH6.5, 31% PEG 2000 , 0.1M sodium iodide