7I9G

Crystal Structure of 28 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	2023-03-08
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	69.628, 66.434, 79.458
Unit cell angles	90.00, 102.63, 90.00

Refinement procedure

Resolution	57.740 - 1.698
R-factor	0.2601
Rwork	0.259
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.050
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]	57.740	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.077	3.207
Rmeas	0.083	3.458
Rpim	0.031	1.283
Total number of observations	542465	26474
Number of reflections	77629	3701
<I/σ(I)>	14.2	0.4
Completeness [%]	99.4
Redundancy	7	7.2
CC(1/2)	0.999	0.257

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