8S93

Crystal structure of the PH-TH/kinase complex of Bruton's tyrosine kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03322
Spacegroup name	P 1 21 1
Unit cell lengths	38.376, 77.383, 82.323
Unit cell angles	90.00, 97.98, 90.00

Refinement procedure

Resolution	19.710 - 2.100
R-factor	0.2006
Rwork	0.198
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.489
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.527	2.197
High resolution limit [Å]	2.001	2.001
Rmerge	0.134	0.803
Rmeas	0.156
Rpim	0.079	0.514
Number of reflections	21684	1084
<I/σ(I)>	7.1	1.6
Completeness [%]	67.2	13.9
Redundancy	3.7	3.3
CC(1/2)	0.992	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	277	20%PEG3350, 0.1M Bis-Tris, pH5.6, 0.2M magnesium chloride