7RFW
Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 98 |
| Detector technology | PIXEL |
| Collection date | 2020-10-06 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.620, 53.100, 45.460 |
| Unit cell angles | 90.00, 102.61, 90.00 |
Refinement procedure
| Resolution | 55.930 - 1.729 |
| R-factor | 0.1963 |
| Rwork | 0.195 |
| R-free | 0.22740 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.010 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.930 | 1.878 |
| High resolution limit [Å] | 1.729 | 1.730 |
| Number of reflections | 19549 | 978 |
| <I/σ(I)> | 10.5 | |
| Completeness [%] | 69.8 | |
| Redundancy | 3.3 | |
| CC(1/2) | 0.998 | 0.426 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 25.0% w/v PEG1500, 0.1 M MMT, pH 6.0 |
