7I90

Crystal Structure of 7 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	2022-07-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	68.956, 67.064, 79.917
Unit cell angles	90.00, 100.36, 90.00

Refinement procedure

Resolution	37.020 - 1.993
R-factor	0.244
Rwork	0.240
R-free	0.31390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.200
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]	56.640	2.030
High resolution limit [Å]	1.990	1.990
Rmerge	0.184	5.772
Rmeas	0.199	6.238
Rpim	0.076	2.349
Total number of observations	338150	16487
Number of reflections	49146	2382
<I/σ(I)>	3.5	0.1
Completeness [%]	99.9
Redundancy	6.9	6.9
CC(1/2)	0.990	0.330

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