7GGU
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-0e5afe9d-3 (Mpro-x12699)
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 | 2021-01-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91267 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.760, 52.880, 44.850 |
| Unit cell angles | 90.00, 102.46, 90.00 |
Refinement procedure
| Resolution | 47.670 - 2.290 |
| R-factor | 0.189 |
| Rwork | 0.186 |
| R-free | 0.23720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.670 | 2.350 |
| High resolution limit [Å] | 2.290 | 2.290 |
| Rmerge | 0.141 | 1.838 |
| Rmeas | 0.169 | 2.193 |
| Rpim | 0.092 | 1.185 |
| Total number of observations | 38321 | 2869 |
| Number of reflections | 11718 | 856 |
| <I/σ(I)> | 6.9 | 0.8 |
| Completeness [%] | 99.6 | |
| Redundancy | 3.3 | 3.4 |
| CC(1/2) | 0.993 | 0.323 |
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 |
