6UH4
B. theta Bile Salt Hydrolase with covalent inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-08-15 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 98.580, 99.520, 162.120 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.290 - 3.510 |
R-factor | 0.2479 |
Rwork | 0.238 |
R-free | 0.29160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ufy |
RMSD bond length | 0.002 |
RMSD bond angle | 0.495 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.290 | 3.632 |
High resolution limit [Å] | 3.500 | 3.506 |
Number of reflections | 20034 | 1916 |
<I/σ(I)> | 7.84 | |
Completeness [%] | 97.0 | |
Redundancy | 5 | |
CC(1/2) | 0.997 | 0.591 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 21% PEG 3350 100 mM Sodium Citrate Tribasic Dihydrate pH 5.0 |