8BLS

Structure of Lactobacillus salivarius (Ls) bile salt hydrolase(BSH) in complex with Glycocholate (GCA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-01
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	84.010, 94.090, 166.974
Unit cell angles	90.00, 90.64, 90.00

Refinement procedure

Resolution	28.400 - 2.100
R-factor	0.14952
Rwork	0.147
R-free	0.19924
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hke
RMSD bond length	0.010
RMSD bond angle	1.568
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.066	0.042	0.232
Total number of observations	755182
Number of reflections	143414	14375	12835
<I/σ(I)>	12.5
Completeness [%]	94.9	96.8	86.7
Redundancy	2.7	2.9	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	293	20% Polyethylene glycol 3350, 0.2M potassium dihydrogen phosphate pH 4.8