7GAW
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 MAT-POS-e194df51-1 (SARS2_MproA-x0862)
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 | 2023-07-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.249, 100.676, 105.008 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.490 - 1.812 |
| R-factor | 0.235 |
| Rwork | 0.234 |
| R-free | 0.25200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.920 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (14-JUN-2023)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.700 | 1.850 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Rmerge | 0.323 | 6.827 |
| Rmeas | 0.335 | 7.087 |
| Rpim | 0.091 | 1.884 |
| Total number of observations | 907164 | 53346 |
| Number of reflections | 66454 | 3804 |
| <I/σ(I)> | 5.1 | 0.3 |
| Completeness [%] | 99.9 | |
| Redundancy | 13.7 | 14 |
| CC(1/2) | 0.995 | 0.286 |
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 |
