7I91

Crystal Structure of 13 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	2022-07-26
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	68.828, 66.415, 79.590
Unit cell angles	90.00, 101.76, 90.00

Refinement procedure

Resolution	21.940 - 1.930
R-factor	0.2587
Rwork	0.255
R-free	0.32160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.030
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]	57.050	1.960
High resolution limit [Å]	1.930	1.930
Rmerge	0.421	9.990
Rmeas	0.426	11.024
Rpim	0.061	1.575
Total number of observations	2560839	126031
Number of reflections	52937	2572
<I/σ(I)>	5.3	0.2
Completeness [%]	99.9
Redundancy	48.4	49
CC(1/2)	0.997	0.362

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