7GNQ
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 NIR-WEI-dcc3321b-6 (Mpro-P2916)
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 | 2022-01-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91788 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.882, 100.056, 104.667 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.330 - 1.531 |
| R-factor | 0.2054 |
| Rwork | 0.204 |
| R-free | 0.22350 |
| 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 (2.10.4 (14-JUN-2023)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 104.650 | 1.560 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.134 | 2.537 |
| Rmeas | 0.145 | 2.842 |
| Rpim | 0.056 | 1.261 |
| Total number of observations | 704005 | 26487 |
| Number of reflections | 107918 | 5228 |
| <I/σ(I)> | 8.8 | 0.6 |
| Completeness [%] | 99.9 | |
| Redundancy | 6.5 | 5.1 |
| CC(1/2) | 0.997 | 0.389 |
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 |
