7GC4
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0da5ad92-18 (Mpro-x10494)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-06-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91256 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.433, 53.281, 44.119 |
| Unit cell angles | 90.00, 102.73, 90.00 |
Refinement procedure
| Resolution | 48.010 - 1.736 |
| R-factor | 0.1805 |
| Rwork | 0.178 |
| R-free | 0.21890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.990 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.010 | 1.830 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.081 | 1.003 |
| Rmeas | 0.097 | 1.216 |
| Rpim | 0.052 | 0.680 |
| Total number of observations | 77686 | 11953 |
| Number of reflections | 23649 | 3860 |
| <I/σ(I)> | 8.2 | 1.1 |
| Completeness [%] | 88.6 | |
| Redundancy | 3.3 | 3.1 |
| CC(1/2) | 0.997 | 0.480 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5 |
