7GDY
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 LOR-NOR-30067bb9-6 (Mpro-x11258)
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 | 2020-07-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91259 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.332, 53.267, 44.382 |
| Unit cell angles | 90.00, 103.03, 90.00 |
Refinement procedure
| Resolution | 55.210 - 1.611 |
| R-factor | 0.199 |
| Rwork | 0.196 |
| R-free | 0.25860 |
| 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] | 55.210 | 1.640 |
| High resolution limit [Å] | 1.610 | 1.610 |
| Rmerge | 0.109 | 1.150 |
| Rmeas | 0.133 | 1.451 |
| Rpim | 0.075 | 0.873 |
| Total number of observations | 92807 | 3719 |
| Number of reflections | 32544 | 1584 |
| <I/σ(I)> | 5.6 | 0.3 |
| Completeness [%] | 97.5 | |
| Redundancy | 2.9 | 2.3 |
| CC(1/2) | 0.991 | 0.318 |
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 |
