7GE2
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 EDJ-MED-6af13d92-1 (Mpro-x11313)
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 | 2020-08-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91255 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.477, 53.588, 44.412 |
| Unit cell angles | 90.00, 101.02, 90.00 |
Refinement procedure
| Resolution | 56.180 - 1.670 |
| R-factor | 0.2082 |
| Rwork | 0.206 |
| R-free | 0.24040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.010 |
| 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] | 56.170 | 1.700 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.114 | 1.087 |
| Rmeas | 0.138 | 1.350 |
| Rpim | 0.077 | 0.791 |
| Total number of observations | 93232 | 3913 |
| Number of reflections | 30528 | 1531 |
| <I/σ(I)> | 7.8 | 0.7 |
| Completeness [%] | 99.2 | |
| Redundancy | 3.1 | 2.6 |
| CC(1/2) | 0.994 | 0.376 |
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 |
