7I9F

Crystal Structure of 16 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	2022-08-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	68.584, 67.632, 79.533
Unit cell angles	90.00, 99.83, 90.00

Refinement procedure

Resolution	56.140 - 2.040
R-factor	0.266
Rwork	0.263
R-free	0.32290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.040
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]	56.140	2.070
High resolution limit [Å]	2.040	2.040
Rmerge	0.172	6.630
Rmeas	0.186	7.195
Rpim	0.070	2.768
Total number of observations	320897	14914
Number of reflections	45711	2213
<I/σ(I)>	8.2	0.4
Completeness [%]	99.7
Redundancy	7	6.7
CC(1/2)	0.997	0.338

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