8TU5

Bruton's tyrosine kinase in complex with covalent inhibitor compound 27

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	2021-03-27
Detector	DECTRIS PILATUS 12M
Wavelength(s)	0.999
Spacegroup name	P 21 21 2
Unit cell lengths	64.780, 102.040, 38.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.080 - 2.100
R-factor	0.2593
Rwork	0.259
R-free	0.27240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.360
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	2.230
High resolution limit [Å]	2.100	2.100
Number of reflections	28391	4616
<I/σ(I)>	5.15
Completeness [%]	99.1
Redundancy	3.15
CC(1/2)	0.990	0.535

Crystallization Conditions

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