7GLQ
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 PET-UNK-8df914d1-2 (Mpro-P2007)
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 | 2021-08-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91808 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.951, 100.508, 104.747 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.700 - 2.063 |
| R-factor | 0.2198 |
| Rwork | 0.218 |
| R-free | 0.24380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| 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] | 57.007 | 2.193 |
| High resolution limit [Å] | 2.063 | 2.063 |
| Rmerge | 0.143 | 1.204 |
| Rmeas | 0.155 | 1.307 |
| Rpim | 0.059 | 0.504 |
| Total number of observations | 254366 | 12235 |
| Number of reflections | 36851 | 1844 |
| <I/σ(I)> | 9 | 1.4 |
| Completeness [%] | 82.1 | |
| Redundancy | 6.9 | 6.6 |
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 |
