9RL9

Crystal Structure of 24 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	2024-03-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	68.344, 66.376, 79.701
Unit cell angles	90.00, 100.25, 90.00

Refinement procedure

Resolution	30.560 - 2.110
R-factor	0.266
Rwork	0.262
R-free	0.33290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.010
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]	56.240	2.150
High resolution limit [Å]	2.110	2.110
Rmerge	0.123	2.709
Rmeas	0.133	2.922
Rpim	0.050	1.088
Total number of observations	284078	14307
Number of reflections	40587	1998
<I/σ(I)>	10.3	0.4
Completeness [%]	99.9
Redundancy	7	7.2
CC(1/2)	0.998	0.311

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