9XYY

Crystal structure of BTK kinase domain bound to an ibrutinib analog with a 2-butynamide warhead

This is a non-PDB format compatible entry.

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	2025-06-24
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97918
Spacegroup name	P 61
Unit cell lengths	107.593, 107.593, 45.955
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.800 - 2.480
R-factor	0.212
Rwork	0.211
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.873
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.178	2.549
High resolution limit [Å]	2.434	2.434
Rmerge	0.141	2.402
Rmeas	0.127	2.585
Rpim	0.049	0.947
Number of reflections	10423	521
<I/σ(I)>	9.7	1.2
Completeness [%]	93.2	35.4
Redundancy	8.1	7.4
CC(1/2)	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	25% PEG3350, 0.1M bis-Tris, 0.2M ammonium sulfate.