7GL9
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 VLA-UCB-50c39ae8-2 (Mpro-P1800)
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 | 2021-07-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91808 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.158, 100.924, 104.520 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.600 - 1.944 |
| R-factor | 0.2426 |
| Rwork | 0.240 |
| R-free | 0.28880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.900 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (20-APR-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.602 | 2.259 |
| High resolution limit [Å] | 1.944 | 1.944 |
| Rmerge | 0.175 | 0.791 |
| Rmeas | 0.192 | 0.905 |
| Rpim | 0.078 | 0.429 |
| Total number of observations | 164463 | 5405 |
| Number of reflections | 28229 | 1411 |
| <I/σ(I)> | 8.2 | 2.1 |
| Completeness [%] | 52.5 | |
| Redundancy | 5.8 | 3.8 |
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 |
