7C2X
Crystal Structure of Glycyrrhiza uralensis UGT73P12 complexed with glycyrrhetinic acid 3-O-monoglucuronide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-07 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.465, 84.425, 92.836 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.750 - 1.890 |
R-factor | 0.1856 |
Rwork | 0.183 |
R-free | 0.22440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6o87 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MrBUMP |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.950 |
High resolution limit [Å] | 1.880 | 4.050 | 1.880 |
Rmerge | 0.056 | 0.039 | 0.227 |
Rmeas | 0.062 | 0.045 | 0.256 |
Rpim | 0.027 | 0.020 | 0.117 |
Total number of observations | 238254 | ||
Number of reflections | 41730 | 4362 | 4090 |
<I/σ(I)> | 14.7 | ||
Completeness [%] | 99.5 | 98 | 99.4 |
Redundancy | 5.7 | 4.9 | 4.7 |
CC(1/2) | 0.998 | 0.963 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG 4000, sodium chloride, HEPES |