8TU4

Bruton's tyrosine kinase in complex with covalent inhibitor compound 25

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	2020-09-07
Detector	DECTRIS PILATUS 12M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	70.170, 104.690, 37.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.960 - 1.600
R-factor	0.2223
Rwork	0.220
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.218
Data reduction software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.600	1.600
Number of reflections	70583	11353
<I/σ(I)>	6.5
Completeness [%]	99.0
Redundancy	3.14
CC(1/2)	0.995	0.479

Crystallization Conditions

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