7I93

Crystal Structure of 27 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	68.485, 67.147, 79.817
Unit cell angles	90.00, 100.86, 90.00

Refinement procedure

Resolution	27.290 - 1.910
R-factor	0.261
Rwork	0.258
R-free	0.31730
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]	56.580	1.940
High resolution limit [Å]	1.910	1.910
Rmerge	0.115	4.550
Rmeas	0.124	4.909
Rpim	0.046	1.829
Total number of observations	384433	18903
Number of reflections	54217	2626
<I/σ(I)>	9.6	0.2
Completeness [%]	98.0
Redundancy	7.1	7.2
CC(1/2)	0.998	0.378

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