7I99

Crystal Structure of 22 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	2022-08-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	68.507, 67.514, 79.461
Unit cell angles	90.00, 100.55, 90.00

Refinement procedure

Resolution	56.370 - 1.970
R-factor	0.2658
Rwork	0.263
R-free	0.31640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.090
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]	56.370	2.000
High resolution limit [Å]	1.970	1.970
Rmerge	0.130	6.344
Rmeas	0.140	6.834
Rpim	0.053	2.527
Total number of observations	352128	18044
Number of reflections	50397	2504
<I/σ(I)>	8.7	0.3
Completeness [%]	99.6
Redundancy	7	7.2
CC(1/2)	0.998	0.358

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