7GGF
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 ALP-POS-6d04362c-2 (Mpro-x12423)
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 | 2020-11-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91263 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.630, 52.833, 44.626 |
| Unit cell angles | 90.00, 102.93, 90.00 |
Refinement procedure
| Resolution | 54.890 - 1.831 |
| R-factor | 0.2221 |
| Rwork | 0.219 |
| R-free | 0.28170 |
| 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 (2.10.4 (20-APR-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.880 | 1.870 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.178 | 1.263 |
| Rmeas | 0.214 | 1.512 |
| Rpim | 0.117 | 0.820 |
| Total number of observations | 73639 | 4718 |
| Number of reflections | 22624 | 1406 |
| <I/σ(I)> | 3.4 | 0.4 |
| Completeness [%] | 99.8 | |
| Redundancy | 3.3 | 3.4 |
| CC(1/2) | 0.980 | 0.257 |
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 |
