8V4U
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 | 2021-11-09 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.407, 54.138, 115.150 |
| Unit cell angles | 90.00, 101.86, 90.00 |
Refinement procedure
| Resolution | 112.690 - 1.819 |
| R-factor | 0.2186 |
| Rwork | 0.216 |
| R-free | 0.26400 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.990 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | DIMPLE |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 112.690 | 2.000 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.089 | 0.759 |
| Rpim | 0.057 | 0.485 |
| Number of reflections | 33628 | 1682 |
| <I/σ(I)> | 8.3 | 1.5 |
| Completeness [%] | 92.4 | 53.4 |
| Redundancy | 3.5 | 3.4 |
| CC(1/2) | 0.998 | 0.618 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 20.0% w/v PEG 3350 and 0.2 M potassium sodium tartrate tetrahydrate |
