8TYK
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) T21I 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) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.670, 53.820, 44.709 |
| Unit cell angles | 90.00, 101.41, 90.00 |
Refinement procedure
| Resolution | 43.860 - 1.980 |
| R-factor | 0.19795 |
| Rwork | 0.196 |
| R-free | 0.23493 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.899 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.010 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.074 | 0.533 |
| Number of reflections | 18542 | 901 |
| <I/σ(I)> | 29.25 | 2.23 |
| Completeness [%] | 99.4 | 96.6 |
| Redundancy | 6.4 | 5.1 |
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 |
