7I94

Crystal Structure of 33 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	2023-03-13
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	68.979, 67.148, 79.776
Unit cell angles	90.00, 100.58, 90.00

Refinement procedure

Resolution	51.010 - 1.828
R-factor	0.2696
Rwork	0.267
R-free	0.32180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.060
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]	51.000	1.860
High resolution limit [Å]	1.830	1.830
Rmerge	0.105	3.406
Rmeas	0.114	3.673
Rpim	0.043	1.366
Total number of observations	439862	22282
Number of reflections	63456	3134
<I/σ(I)>	10.3	0.3
Completeness [%]	99.8
Redundancy	6.9	7.1
CC(1/2)	0.998	0.573

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