6XBI
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW248
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.898, 54.903, 62.261 |
| Unit cell angles | 60.63, 79.77, 88.83 |
Refinement procedure
| Resolution | 47.750 - 1.700 |
| R-factor | 0.1753 |
| Rwork | 0.173 |
| R-free | 0.21660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yb7 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.696 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.083 | 0.510 |
| Number of reflections | 58337 | 4573 |
| <I/σ(I)> | 23.99 | 2.36 |
| Completeness [%] | 85.2 | |
| Redundancy | 2.8 | |
| CC(1/2) | 0.985 | 0.627 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 298 | 20% PEG3000, 0.1 M sodium citrate, pH 5.6 |
