9AUN
Structure of SARS-CoV-2 Mpro mutant (T21I,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 | 123.271, 82.080, 64.372 |
Unit cell angles | 90.00, 90.33, 90.00 |
Refinement procedure
Resolution | 32.190 - 2.290 |
R-factor | 0.2447 |
Rwork | 0.242 |
R-free | 0.29100 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.940 |
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] | 68.300 | 2.469 |
High resolution limit [Å] | 2.290 | 2.290 |
Number of reflections | 20879 | 1044 |
<I/σ(I)> | 14.4 | |
Completeness [%] | 72.0 | |
Redundancy | 3.5 | |
CC(1/2) | 0.999 | 0.524 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 294 | 0.1 M MES, pH 6, 13.2 % PEG 4000 |