7GEQ
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 VLA-UCB-1dbca3b4-15 (Mpro-x11498)
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 | 2020-09-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91267 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.578, 53.554, 44.467 |
| Unit cell angles | 90.00, 101.61, 90.00 |
Refinement procedure
| Resolution | 55.630 - 2.057 |
| R-factor | 0.2047 |
| Rwork | 0.202 |
| R-free | 0.25740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.990 |
| 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] | 55.720 | 2.120 |
| High resolution limit [Å] | 2.060 | 2.060 |
| Rmerge | 0.225 | 1.871 |
| Rmeas | 0.271 | 2.249 |
| Rpim | 0.149 | 1.234 |
| Total number of observations | 51083 | 4069 |
| Number of reflections | 16248 | 1307 |
| <I/σ(I)> | 15.5 | 3.4 |
| Completeness [%] | 99.5 | |
| Redundancy | 3.1 | 3.1 |
| CC(1/2) | 0.952 | 0.131 |
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 |
