8U25
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) L50F/E166A/L167F Triple Mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-11-11 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.117, 87.231, 107.558 |
| Unit cell angles | 90.00, 104.49, 90.00 |
Refinement procedure
| Resolution | 47.710 - 2.230 |
| R-factor | 0.18228 |
| Rwork | 0.180 |
| R-free | 0.23138 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.293 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.270 |
| High resolution limit [Å] | 2.230 | 2.230 |
| Rmerge | 0.147 | 0.518 |
| Number of reflections | 60743 | 2876 |
| <I/σ(I)> | 10.22 | 2.13 |
| Completeness [%] | 97.9 | 94.6 |
| Redundancy | 3.9 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride |
