7I96

Crystal Structure of 4 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 I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-17
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.91788
Spacegroup name	P 1 21 1
Unit cell lengths	69.098, 67.574, 79.975
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	78.670 - 2.520
R-factor	0.253
Rwork	0.250
R-free	0.30850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.000
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]	78.670	2.560
High resolution limit [Å]	2.520	2.520
Rmerge	0.199	3.234
Rmeas	0.214	3.461
Rpim	0.077	1.220
Total number of observations	190655	9769
Number of reflections	24550	1217
<I/σ(I)>	8.7	0.5
Completeness [%]	99.4
Redundancy	7.8	8
CC(1/2)	0.991	0.174

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