8GC7

Bruton's tyrosine kinase 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	2022-11-04
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.977
Spacegroup name	P 21 21 21
Unit cell lengths	37.993, 76.032, 105.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.610 - 1.900
R-factor	0.1948
Rwork	0.192
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.686
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.610	1.950
High resolution limit [Å]	1.900	1.900
Number of reflections	24811	1700
<I/σ(I)>	4.8
Completeness [%]	100.0	100
Redundancy	6.3	5.8
CC(1/2)	0.973	0.428

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.06 M Magnesium chloride hexahydrate, 0.06 M Calcium chloride dihydrate, 0.1M Imidazole, 0.1M MES monohydrate, 24% v/v PEG 500 MME, 12 % w/v PEG 20000, pH 6.5