7YC9

Co-crystal structure of BTK kinase domain with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	93
Detector technology	PIXEL
Collection date	2022-04-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	53.232, 58.177, 95.258
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.470 - 1.400
R-factor	0.1667
Rwork	0.166
R-free	0.18740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6j6m
RMSD bond length	0.006
RMSD bond angle	0.891
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.630	1.430
High resolution limit [Å]	1.400	1.400
Number of reflections	58704	3040
<I/σ(I)>	16.1
Completeness [%]	99.5
Redundancy	4.3
CC(1/2)	0.998	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1M Sodium cacodylate trihydrate pH 7.0, 0.2M Ammonium sulfate, 26% PEG8000