7I9I

Crystal Structure of 2 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 I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-17
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	67.955, 66.136, 79.845
Unit cell angles	90.00, 100.24, 90.00

Refinement procedure

Resolution	26.530 - 1.830
R-factor	0.2442
Rwork	0.242
R-free	0.29190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.040
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]	56.080	1.860
High resolution limit [Å]	1.830	1.830
Rmerge	0.195	8.652
Rmeas	0.198	8.805
Rpim	0.035	1.623
Total number of observations	1895375	89115
Number of reflections	61602	3078
<I/σ(I)>	8.7	0.2
Completeness [%]	100.0
Redundancy	30.8	29
CC(1/2)	0.999	0.449

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