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 |