7I92

Crystal Structure of 9 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	2022-07-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	66.309, 65.849, 78.912
Unit cell angles	90.00, 99.93, 90.00

Refinement procedure

Resolution	54.880 - 2.633
R-factor	0.2774
Rwork	0.273
R-free	0.36290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.980
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]	54.880	2.680
High resolution limit [Å]	2.630	2.630
Rmerge	0.420	3.747
Rmeas	0.454	4.040
Rpim	0.171	1.501
Total number of observations	139076	6593
Number of reflections	19995	924
<I/σ(I)>	4.3	0.4
Completeness [%]	99.8
Redundancy	7	7.1
CC(1/2)	0.978	0.346

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