8FLN

Crystal structure of BTK C481S 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	41.595, 67.036, 90.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.400 - 1.334
R-factor	0.1934
Rwork	0.193
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8fll
RMSD bond length	0.012
RMSD bond angle	1.140
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]	53.904	1.357
High resolution limit [Å]	1.334	1.334
Rmerge	0.065	0.935
Rmeas	0.071	1.014
Rpim	0.028	0.387
Number of reflections	58281	2873
<I/σ(I)>	14.1	2.1
Completeness [%]	99.6	99.9
Redundancy	6.5	6.7
CC(1/2)	0.997	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	32% PEG3350, 0.3 M ammonium sulfate, 0.1 M Tis-Tris pH 5.5