7SVG

Bile Salt Hydrolase A from Lactobacillus gasseri with chenodeoxycholate and taurine 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	2020-11-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	59.147, 153.115, 94.979
Unit cell angles	90.00, 105.80, 90.00

Refinement procedure

Resolution	29.340 - 1.350
R-factor	0.1778
Rwork	0.178
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hez
RMSD bond length	0.006
RMSD bond angle	0.858
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.340	1.400
High resolution limit [Å]	1.350	1.352
Rmerge	0.100	1.518
Rmeas	0.116	1.814
Rpim	0.058	0.972
Number of reflections	332715	29313
<I/σ(I)>	6.16	0.44
Completeness [%]	92.9	72.4
Redundancy	3.8	3.4
CC(1/2)	0.995	0.317

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18% (w/v) PEG 3350, 0.2M Ammonium chloride pH 6.3 streak seeded with crystals grown in 20% (w/v) PEG 3350, 0.2M Ammonium chloride pH 6.3. Crystals were grown in a protein (9.55 mg/mL):mother liquor ratio of 1:2. Crystal seeds were streaked into this condition from a broad screen hit and then the resultant crystals were soaked in 1:1 ratio of mother liquor:100 mM TCDCA for 24h before looping.