8FAO

Bile Salt Hydrolase B from Lactobacillus gasseri with covalent inhibitor bound

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	2022-10-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	103.332, 145.744, 103.791
Unit cell angles	90.00, 94.47, 90.00

Refinement procedure

Resolution	47.750 - 2.140
R-factor	0.1875
Rwork	0.187
R-free	0.23860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.750	2.216
High resolution limit [Å]	2.140	2.140
Rmerge	0.143	1.758
Rmeas	0.166	2.036
Rpim	0.084	1.018
Number of reflections	168155	16758
<I/σ(I)>	6.93	0.79
Completeness [%]	99.8	99.73
Redundancy	3.9	3.9
CC(1/2)	0.994	0.270

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES: NaOH pH 7.0, 30% (v/v) Jeffamine ED-2001, pH 7.0. Protein was incubated with inhibitor for 1h at 37oC prior to setting up trays at a final protein concentration of 11.13 mg/mL