6T0E
The glucuronoyl esterase OtCE15A S267A variant from Opitutus terrae in complex with benzyl D-glucuronoate and D-glucuronate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-3 |
Synchrotron site | ESRF |
Beamline | MASSIF-3 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-09 |
Detector | DECTRIS EIGER X 4M |
Wavelength(s) | 0.9677 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.719, 87.611, 173.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.450 - 1.890 |
R-factor | 0.1638 |
Rwork | 0.162 |
R-free | 0.21550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6gs0 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.121 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX (1.15.2_3472) |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.450 | 1.960 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.159 | |
Rmeas | 0.165 | |
Rpim | 0.044 | 0.621 |
Number of reflections | 63514 | 5944 |
<I/σ(I)> | 12.25 | 0.84 |
Completeness [%] | 99.0 | 92 |
Redundancy | 13.6 | 13.4 |
CC(1/2) | 0.999 | 0.403 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | Enzyme mixed 50/50 with reservoir solution containing JCSG+ screen solution G4: 0.2 M Trimethylamine N-oxide, 0.1 M Tris pH 8.5, and 20 % w/v PEG 2000 MME |