8S9F

Crystal structure of the kinase domain of Bruton's Tyrosine Kinase bound to dasatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033167
Spacegroup name	P 1 21 1
Unit cell lengths	55.237, 110.036, 61.142
Unit cell angles	90.00, 99.51, 90.00

Refinement procedure

Resolution	19.960 - 2.600
R-factor	0.2437
Rwork	0.242
R-free	0.28380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.428
Data reduction software	autoPROC
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.018	2.785
High resolution limit [Å]	2.499	2.499
Rmerge	0.260	2.617
Rmeas	0.270	2.710
Rpim	0.071	0.699
Number of reflections	17420	864
<I/σ(I)>	11.2	1.4
Completeness [%]	69.7	12.5
Redundancy	14.8	14.9
CC(1/2)	0.993	0.556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	42% PEG200, 0.1M HEPES