8OKM
Crystal structure of F2F-2020197-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.
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 | 2021-03-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.025, 100.036, 104.065 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.330 - 1.660 |
| R-factor | 0.1645 |
| Rwork | 0.163 |
| R-free | 0.18670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7bb2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.045 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 104.070 | 1.690 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Rmerge | 0.093 | |
| Number of reflections | 84525 | 4072 |
| <I/σ(I)> | 16.6 | |
| Completeness [%] | 100.0 | |
| Redundancy | 10.9 | |
| CC(1/2) | 0.999 | 0.625 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.09M Sodium fluoride 0.09M Sodium bromide 0.09M Sodium iodide, 0.1M Hepes/MOPS pH 7.5, 0.1 M Hepes/Mops pH 7.5, 12.5% v/v MPD; 12.5% PEG 1000, 12.5% w/v PEG 3350 |
