7GHA
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 DAN-LON-a5fc619e-8 (Mpro-x3077)
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 | 113.458, 53.128, 44.169 |
| Unit cell angles | 90.00, 102.46, 90.00 |
Refinement procedure
| Resolution | 55.390 - 1.720 |
| R-factor | 0.1843 |
| Rwork | 0.182 |
| R-free | 0.22520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.380 | 1.750 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Rmerge | 0.089 | 1.567 |
| Rmeas | 0.105 | 1.894 |
| Rpim | 0.055 | 1.044 |
| Total number of observations | 95434 | 4187 |
| Number of reflections | 27270 | 1388 |
| <I/σ(I)> | 9.5 | 0.5 |
| Completeness [%] | 99.5 | |
| Redundancy | 3.5 | 3 |
| CC(1/2) | 0.998 | 0.269 |
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 |
