5T18

Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-24
Detector	RAYONIX MX-300
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	46.604, 69.759, 88.955
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.500
R-factor	0.204
Rwork	0.203
R-free	0.22300
RMSD bond length	0.010
RMSD bond angle	1.060
Data scaling software	SCALEPACK
Refinement software	BUSTER-TNT (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.071	0.627
Total number of observations	276987
Number of reflections	46852
<I/σ(I)>	21.3	3.7
Completeness [%]	99.6	100
Redundancy	5.9	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	298	25% PEG8K + 3% MEPEG5K + 0.2M TRIS-HCL, PH 7.0