9T1V

Crystal Structure of 17 bound to the PH domain of Btk

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	66.820, 66.281, 79.263
Unit cell angles	90.00, 99.95, 90.00

Refinement procedure

Resolution	55.240 - 2.410
R-factor	0.2668
Rwork	0.263
R-free	0.32860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (10-JUL-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.240	2.450
High resolution limit [Å]	2.409	2.410
Rmerge	0.363	4.547
Rmeas	0.393	4.895
Rpim	0.147	1.802
Total number of observations		9582
Number of reflections	26613	1327
<I/σ(I)>	5.2	0.5
Completeness [%]	100.0
Redundancy	7	7.2
CC(1/2)	0.985	0.285

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M TRIS, 32.5% w/v PEG 3350, 200mM MgCl2