8ETE
Bile Salt Hydrolase from B. longum 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 | 2022-09-29 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 100.085, 100.085, 165.187 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.890 - 2.300 |
R-factor | 0.2531 |
Rwork | 0.251 |
R-free | 0.28380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2hf0 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.549 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.890 | 2.382 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.325 | |
Rmeas | 0.342 | |
Rpim | 0.105 | |
Number of reflections | 43164 | 4255 |
<I/σ(I)> | 7.05 | |
Completeness [%] | 97.8 | 83.71 |
Redundancy | 10.4 | 10.2 |
CC(1/2) | 0.996 | 0.122 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M sodium acetate, 0.1 M HEPES:NaOH pH 7.5, 25% (w/v) PEG4000, 0.2 M lithium sulfate. Protein crystallized in a 1:2 protein:crystallant ratio. Protein was incubated with inhibitor prior to tray setup and was 8.55 mg/mL final concentration. |