8D4K
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Y Mutant in Complex with Inhibitor GC376
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.549, 53.111, 45.643 |
| Unit cell angles | 90.00, 102.67, 90.00 |
Refinement procedure
| Resolution | 48.020 - 1.890 |
| R-factor | 0.1685 |
| Rwork | 0.166 |
| R-free | 0.22360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7lyh |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.369 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0349) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.920 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.084 | 0.469 |
| Number of reflections | 21112 | 1046 |
| <I/σ(I)> | 20.35 | 2.01 |
| Completeness [%] | 98.6 | |
| Redundancy | 4.1 |
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 |
