9ZLM

Crystal structure of BTK kinase domain bound to compound YS2

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	71.970, 103.943, 37.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.970 - 1.270
R-factor	0.199
Rwork	0.198
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.603
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]	59.171	1.250
High resolution limit [Å]	1.107	1.107
Rmerge	0.196	1.273
Rmeas	0.207	1.352
Rpim	0.067	0.449
Number of reflections	76903	3845
<I/σ(I)>	5.9	1.5
Completeness [%]	67.4	11.2
Redundancy	9.5
CC(1/2)	0.990	0.800

Crystallization Conditions

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