7GI5
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 BRU-THA-92256091-17 (Mpro-P0053)
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 | 67.220, 98.080, 102.810 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.260 - 2.000 |
| R-factor | 0.2509 |
| Rwork | 0.249 |
| R-free | 0.29350 |
| 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] | 70.976 | 2.027 |
| High resolution limit [Å] | 1.837 | 1.837 |
| Rmerge | 0.173 | 1.117 |
| Rmeas | 0.189 | 1.217 |
| Rpim | 0.073 | 0.477 |
| Total number of observations | 214131 | 10524 |
| Number of reflections | 32939 | 1647 |
| <I/σ(I)> | 8.1 | 1.7 |
| Completeness [%] | 54.9 | |
| Redundancy | 6.5 | 6.4 |
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 |
