7GE0
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-6af13d92-2 (Mpro-x11276)
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 | 113.833, 53.322, 44.444 |
| Unit cell angles | 90.00, 101.38, 90.00 |
Refinement procedure
| Resolution | 55.800 - 1.701 |
| R-factor | 0.2113 |
| Rwork | 0.209 |
| R-free | 0.24770 |
| 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 (14-JUN-2023)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.770 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.117 | 1.391 |
| Rmeas | 0.141 | 1.735 |
| Rpim | 0.079 | 1.023 |
| Total number of observations | 88818 | 3920 |
| Number of reflections | 28647 | 1467 |
| <I/σ(I)> | 7.9 | 0.8 |
| Completeness [%] | 99.5 | |
| Redundancy | 3.1 | 2.7 |
| CC(1/2) | 0.992 | 0.299 |
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 |
