9Y56

Co-crystal structure of BTK kinase domain with non-covalent inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9794
Spacegroup name	P 21 21 2
Unit cell lengths	72.024, 104.334, 37.921
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.285 - 1.601
Rwork	0.152
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.942
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.643
High resolution limit [Å]	1.600	1.601
Rmerge	0.117
Number of reflections	36963	1742
<I/σ(I)>	24.8
Completeness [%]	95.9
Redundancy	7.3
CC(1/2)	0.994	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	10% PEG 20000, 20% PEG MME 550, 0.03 M Sodium nitrate, 0.03 M disodium hydrogen phosphate, 0.03 M ammonium sulfate, and 0.1 M MES/Imidazole pH 6.5