7GBR
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 BEN-DND-7e92b6ca-4 (Mpro-x10403)
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 | 2020-06-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91258 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.294, 53.564, 44.498 |
| Unit cell angles | 90.00, 101.27, 90.00 |
Refinement procedure
| Resolution | 56.050 - 1.490 |
| R-factor | 0.2161 |
| Rwork | 0.214 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| 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] | 56.040 | 1.520 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Rmerge | 0.129 | 1.228 |
| Rmeas | 0.156 | 1.598 |
| Rpim | 0.087 | 1.011 |
| Total number of observations | 122485 | 4066 |
| Number of reflections | 42711 | 1999 |
| <I/σ(I)> | 3.4 | 0.1 |
| Completeness [%] | 99.0 | |
| Redundancy | 2.9 | 2 |
| CC(1/2) | 0.984 | 0.309 |
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 |
