5BQ0

Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.919
Spacegroup name	P 21 21 2
Unit cell lengths	71.797, 104.999, 38.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.380 - 1.570
R-factor	0.19
Rwork	0.187
R-free	0.21860
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall
Low resolution limit [Å]	42.380
High resolution limit [Å]	1.570
Number of reflections	39772
<I/σ(I)>	11.53
Completeness [%]	97.0
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298