9T3G

Crystal Structure of 12 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
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-17
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	68.395, 66.232, 79.556
Unit cell angles	90.00, 101.46, 90.00

Refinement procedure

Resolution	47.110 - 1.946
R-factor	0.2643
Rwork	0.261
R-free	0.33370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.070
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]	47.110	1.980
High resolution limit [Å]	1.946	1.946
Rmerge	0.095	2.438
Rmeas	0.118	3.051
Rpim	0.068	1.805
Number of reflections	38801	1939
<I/σ(I)>	5.8
Completeness [%]	75.7
Redundancy	2.5	2.4
CC(1/2)	0.990	0.122

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