9T23

Crystal Structure of 5 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	2024-03-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97627
Spacegroup name	P 1 21 1
Unit cell lengths	68.889, 66.269, 79.573
Unit cell angles	90.00, 101.88, 90.00

Refinement procedure

Resolution	33.710 - 1.845
R-factor	0.2668
Rwork	0.265
R-free	0.31910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.020
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]	57.120	1.880
High resolution limit [Å]	1.840	1.840
Rmerge	0.145	3.439
Rmeas	0.158	3.734
Rpim	0.060	1.439
Total number of observations	415394	17983
Number of reflections	60236	2737
<I/σ(I)>	7.1	0.3
Completeness [%]	99.5
Redundancy	6.9	6.6
CC(1/2)	0.994	0.333

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