7GIS
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 RAL-THA-2d450e86-30 (Mpro-P0126)
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 | 2021-02-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91199 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.262, 98.647, 102.903 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 71.210 - 1.838 |
| R-factor | 0.2253 |
| Rwork | 0.224 |
| R-free | 0.25990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.980 |
| 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] | 71.211 | 1.962 |
| High resolution limit [Å] | 1.788 | 1.788 |
| Rmerge | 0.153 | 1.160 |
| Rmeas | 0.166 | 1.256 |
| Rpim | 0.063 | 0.476 |
| Total number of observations | 315812 | 16055 |
| Number of reflections | 47294 | 2366 |
| <I/σ(I)> | 8.5 | 1.6 |
| Completeness [%] | 72.3 | |
| Redundancy | 6.7 | 6.8 |
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 |
