7GK0
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-BAS-c2bc0d80-7 (Mpro-P0765)
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 | 2021-04-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91199 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.280, 98.540, 102.920 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.760 - 1.960 |
| R-factor | 0.2434 |
| Rwork | 0.241 |
| R-free | 0.28730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.980 |
| 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] | 71.188 | 2.031 |
| High resolution limit [Å] | 1.799 | 1.799 |
| Rmerge | 0.164 | 1.124 |
| Rmeas | 0.178 | 1.235 |
| Rpim | 0.069 | 0.501 |
| Total number of observations | 227361 | 10187 |
| Number of reflections | 34693 | 1736 |
| <I/σ(I)> | 8 | 1.6 |
| Completeness [%] | 54.0 | |
| Redundancy | 6.6 | 5.9 |
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 |
