7GDE
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 EDG-MED-0da5ad92-12 (Mpro-x10976)
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 | 2020-07-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91258 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.030, 53.510, 44.436 |
| Unit cell angles | 90.00, 100.80, 90.00 |
Refinement procedure
| Resolution | 56.010 - 1.501 |
| R-factor | 0.1835 |
| Rwork | 0.181 |
| R-free | 0.22380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.010 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.144 | 0.918 |
| Rmeas | 0.174 | 1.184 |
| Rpim | 0.096 | 0.734 |
| Total number of observations | 123490 | 4183 |
| Number of reflections | 40143 | 1793 |
| <I/σ(I)> | 4.1 | 0.4 |
| Completeness [%] | 95.6 | |
| Redundancy | 3.1 | 2.3 |
| CC(1/2) | 0.875 | 0.420 |
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 |
