8FD9

Structure of BTK kinase domain with the second-generation inhibitor acalabrutinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-07
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	42.921, 50.310, 123.483
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.740 - 1.700
R-factor	0.1887
Rwork	0.187
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.474
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]	46.591	1.745
High resolution limit [Å]	1.626	1.626
Rmerge	0.148	1.276
Rmeas	0.162
Rpim	0.064	0.582
Number of reflections	28343	1418
<I/σ(I)>	1.2	1.5
Completeness [%]	82.2	21.8
Redundancy	5.5	5.4
CC(1/2)	0.996	0.499

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	277	20% PEG 3350, 0.1M Bis-tris propane, pH 6.5 and 0.2M sodium bromide