7GG7
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 CHO-MSK-00c5269a-2 (Mpro-x12177)
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 | 2020-11-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91262 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.605, 52.862, 44.527 |
| Unit cell angles | 90.00, 102.92, 90.00 |
Refinement procedure
| Resolution | 54.880 - 1.510 |
| R-factor | 0.1856 |
| Rwork | 0.184 |
| R-free | 0.20740 |
| 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 (2.10.3 (18-SEP-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.870 | 1.540 |
| High resolution limit [Å] | 1.510 | 1.510 |
| Rmerge | 0.078 | 1.199 |
| Rmeas | 0.093 | 1.498 |
| Rpim | 0.051 | 0.886 |
| Total number of observations | 127571 | 5292 |
| Number of reflections | 40039 | 1929 |
| <I/σ(I)> | 14.9 | 0.9 |
| Completeness [%] | 99.7 | |
| Redundancy | 3.2 | 2.7 |
| CC(1/2) | 0.998 | 0.319 |
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 |
