7GH8
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 DAR-DIA-23aa0b97-13 (Mpro-x2964)
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 | 2020-05-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91188 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.092, 52.567, 44.583 |
| Unit cell angles | 90.00, 103.03, 90.00 |
Refinement procedure
| Resolution | 54.600 - 1.520 |
| R-factor | 0.1609 |
| Rwork | 0.159 |
| R-free | 0.20750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.650 | 1.550 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.084 | 1.368 |
| Rmeas | 0.100 | 1.715 |
| Rpim | 0.053 | 1.016 |
| Total number of observations | 122207 | 3977 |
| Number of reflections | 38073 | 1707 |
| <I/σ(I)> | 6.6 | 0.3 |
| Completeness [%] | 97.8 | |
| Redundancy | 3.2 | 2.3 |
| CC(1/2) | 0.997 | 0.306 |
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 |
