9T21

Crystal Structure of 29 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	2023-02-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	69.286, 67.567, 79.813
Unit cell angles	90.00, 100.28, 90.00

Refinement procedure

Resolution	37.000 - 1.869
R-factor	0.2511
Rwork	0.248
R-free	0.30700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.090
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]	47.990	1.900
High resolution limit [Å]	1.869	1.870
Rmerge	0.138	9.990
Rmeas	0.149	15.760
Rpim	0.056	5.926
Number of reflections	60135	2930
<I/σ(I)>	8.7
Completeness [%]	100.0
Redundancy	6.9	7
CC(1/2)	0.997	0.372

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