8GC8

Bruton's tyrosine kinase L528W mutant in complex with 5-(piperidin-1-yl)-3-{[4-(piperidin-4-yl)phenyl]amino}pyrazine-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-19
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.977
Spacegroup name	P 2 21 21
Unit cell lengths	38.380, 72.400, 104.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.370 - 1.750
R-factor	0.1967
Rwork	0.195
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.007
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.370	1.800
High resolution limit [Å]	1.750	1.750
Rmeas	0.120	1.977
Number of reflections	30045	2067
<I/σ(I)>	11.6	0.9
Completeness [%]	99.7	95.5
Redundancy	7.2	7
CC(1/2)	0.999	0.474

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20%(v/v) 2-propanol, 0.1M HEPES pH 7.5, 10% PEG 4000