9ZLJ

Crystal structure of BTK kinase domain bound to compound YS1

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	2025-11-16
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	72.024, 103.974, 38.069
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.070 - 1.600
R-factor	0.1863
Rwork	0.185
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.601
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (2.0_5885)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.210	1.623
High resolution limit [Å]	1.496	1.496
Rmerge	0.223	1.932
Rmeas	0.232	2.000
Rpim	0.062	0.516
Number of reflections	37741	1887
<I/σ(I)>	7.4	1.5
Completeness [%]	80.2	51.7
Redundancy	13.6	14.9
CC(1/2)	0.996	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	15-25% PEG3350, 0.1M imidazole