9RMO

Crystal Structure of 31 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	68.924, 66.883, 79.936
Unit cell angles	90.00, 100.11, 90.00

Refinement procedure

Resolution	56.530 - 1.800
R-factor	0.2531
Rwork	0.251
R-free	0.29330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.000
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]	56.530	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.148	4.592
Rmeas	0.160	4.953
Rpim	0.060	1.844
Total number of observations	464304	23663
Number of reflections	66462	3318
<I/σ(I)>	7.8	0.2
Completeness [%]	100.0
Redundancy	7	7.1
CC(1/2)	0.997	0.319

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