9XYV

Crystal structure of BTK kinase domain bound to ibrutinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-09
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97918
Spacegroup name	P 61
Unit cell lengths	107.414, 107.414, 45.145
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.610 - 1.370
R-factor	0.1437
Rwork	0.142
R-free	0.16890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.801
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]	93.023	1.342
High resolution limit [Å]	1.338	1.338
Rmerge	0.141	1.436
Rmeas	0.149	1.643
Rpim	0.045	0.784
Number of reflections	66884	577
<I/σ(I)>	8.3	0.737
Completeness [%]	99.5	89.74
Redundancy	9.9	3.98
CC(1/2)	0.995	0.333

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	277	15-25% PEG 3350, 0.1M sodium citrate