7GDJ
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-0da5ad92-16 (Mpro-x11013)
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 | 114.307, 53.604, 44.321 |
| Unit cell angles | 90.00, 100.88, 90.00 |
Refinement procedure
| Resolution | 48.370 - 1.769 |
| R-factor | 0.2297 |
| Rwork | 0.228 |
| R-free | 0.26780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (26-JUL-2023)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.370 | 1.860 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.210 | 1.242 |
| Rmeas | 0.251 | 1.481 |
| Rpim | 0.136 | 0.800 |
| Total number of observations | 81287 | 12396 |
| Number of reflections | 24271 | 3748 |
| <I/σ(I)> | 4.4 | 1.1 |
| Completeness [%] | 93.8 | |
| Redundancy | 3.3 | 3.3 |
| CC(1/2) | 0.978 | 0.408 |
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 |
