7NG6
Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1 in absence of DTT.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | P 1 |
| Unit cell lengths | 47.076, 54.667, 59.325 |
| Unit cell angles | 114.36, 99.82, 90.88 |
Refinement procedure
| Resolution | 49.570 - 1.870 |
| R-factor | 0.1642 |
| Rwork | 0.162 |
| R-free | 0.20770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7BBE |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.954 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.010 | 1.910 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.071 | |
| Number of reflections | 42278 | 2622 |
| <I/σ(I)> | 8.5 | |
| Completeness [%] | 96.8 | |
| Redundancy | 3.5 | |
| CC(1/2) | 0.998 | 0.765 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M Magnesium acetate tetrahydrate, 0.1M MES pH 6.5, 10% w/vPEG 10,000 |
