8FLL

Crystal structure of BTK kinase domain in complex with pirtobrutinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	41.482, 67.269, 90.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.760 - 1.498
R-factor	0.1858
Rwork	0.185
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	A proprietary model of same protein with another ligand
RMSD bond length	0.011
RMSD bond angle	1.090
Data reduction software	autoPROC (v1.1.7)
Data scaling software	autoPROC (v1.1.7)
Phasing software	PHASER (2.8.3)
Refinement software	BUSTER (2.11.8 (8-JUN-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.963	1.524
High resolution limit [Å]	1.498	1.498
Rmerge	0.050	0.835
Rmeas	0.055	0.940
Rpim	0.024	0.424
Number of reflections	40714	2035
<I/σ(I)>	16	2.2
Completeness [%]	98.2	99.7
Redundancy	5.4	4.8
CC(1/2)	0.999	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	31% PEG3350, 0.3 M ammonium sulfate, 0.1 M Bis-Tris pH 5.5