7GND
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 MIK-UNK-78dbf1b8-1 (Mpro-P2601)
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 | 2021-12-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91788 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.886, 100.387, 104.118 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.090 - 1.655 |
| R-factor | 0.2154 |
| Rwork | 0.214 |
| R-free | 0.23830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (20-OCT-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.267 | 1.829 |
| High resolution limit [Å] | 1.655 | 1.655 |
| Rmerge | 0.119 | 1.202 |
| Rmeas | 0.129 | 1.302 |
| Rpim | 0.049 | 0.496 |
| Total number of observations | 398372 | 20111 |
| Number of reflections | 58769 | 2938 |
| <I/σ(I)> | 9.9 | 1.7 |
| Completeness [%] | 68.9 | |
| Redundancy | 6.8 | 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 |
