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8ETF

Bile Salt Hydrolase B from Lactobacillus gasseri with covalent inhibitor bound

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 23-ID-D
Synchrotron siteAPS
Beamline23-ID-D
Temperature [K]100
Detector technologyPIXEL
Collection date2022-09-29
DetectorDECTRIS PILATUS3 6M
Wavelength(s)1.0332
Spacegroup nameP 1 21 1
Unit cell lengths104.523, 147.994, 104.563
Unit cell angles90.00, 94.82, 90.00
Refinement procedure
Resolution45.860 - 1.790
R-factor0.1868
Rwork0.186
R-free0.22180
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)7svh
RMSD bond length0.007
RMSD bond angle0.905
Data reduction softwareXDS
Data scaling softwareXDS
Phasing softwarePHASER
Refinement softwarePHENIX (1.20_4459)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]45.8601.854
High resolution limit [Å]1.7901.790
Rmerge0.1342.275
Rmeas0.1342.645
Rpim0.0681.331
Number of reflections29625329558
<I/σ(I)>6.430.58
Completeness [%]99.597.73
Redundancy3.73.8
CC(1/2)0.9940.195
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP2930.2 M proline, 0.1M HEPES:NaOH, pH 7.5, 10% (w/v) PEG 3350. Crystals grew in a 2:1 protein:crystallant ratio at a 11.4 mg/mL final protein concentration. Inhibitor was incubated with protein prior to tray setup.

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