9AUO
Structure of SARS-CoV-2 Mpro mutant (L50F,T304I)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-09-28 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 121.869, 82.702, 64.234 |
Unit cell angles | 90.00, 90.38, 90.00 |
Refinement procedure
Resolution | 68.430 - 2.423 |
R-factor | 0.2782 |
Rwork | 0.276 |
R-free | 0.31530 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.860 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | BUSTER (2.11.8 (8-JUN-2022)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 68.430 | 2.596 |
High resolution limit [Å] | 2.420 | 2.420 |
Number of reflections | 20317 | 1016 |
<I/σ(I)> | 8.9 | |
Completeness [%] | 83.4 | |
Redundancy | 3.5 | |
CC(1/2) | 0.998 | 0.578 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 294 | 0.1 M MES, pH 5.6, 13 % PEG 4000 |