8TU3

Bruton's tyrosine kinase in complex with covalent inhibitor compound 10

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	2020-05-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97
Spacegroup name	P 21 21 2
Unit cell lengths	70.430, 104.610, 38.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.990 - 1.700
R-factor	0.2301
Rwork	0.228
R-free	0.27670
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.778
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.800
High resolution limit [Å]	1.700	1.700
Number of reflections	31800	5056
<I/σ(I)>	8.19
Completeness [%]	99.9
Redundancy	6.4
CC(1/2)	0.990	0.496

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	bis-tris pH 6.5, ammonium tartrate, PEG 3350