7GAV
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 MAT-POS-f7918075-2 (SARS2_MproA-x0854)
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 | 2023-07-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.174, 100.195, 104.941 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 17.810 - 1.770 |
| R-factor | 0.217 |
| Rwork | 0.216 |
| R-free | 0.23630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.980 |
| Data reduction software | MOSFLM |
| 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] | 57.170 | 1.810 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.240 | 6.723 |
| Rmeas | 0.250 | 7.007 |
| Rpim | 0.067 | 1.956 |
| Total number of observations | 962689 | 50391 |
| Number of reflections | 70744 | 3961 |
| <I/σ(I)> | 7.3 | 0.4 |
| Completeness [%] | 99.9 | |
| Redundancy | 13.6 | 12.7 |
| CC(1/2) | 0.998 | 0.325 |
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 |
