8D4M
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144A 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 | 114.134, 53.653, 45.457 |
| Unit cell angles | 90.00, 101.97, 90.00 |
Refinement procedure
| Resolution | 48.410 - 1.810 |
| R-factor | 0.1746 |
| Rwork | 0.172 |
| R-free | 0.22890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7lyh |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.160 |
| 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 | 1.840 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Rmerge | 0.074 | 0.437 |
| Number of reflections | 24143 | 1236 |
| <I/σ(I)> | 21.77 | 2.34 |
| Completeness [%] | 98.1 | |
| Redundancy | 3.9 |
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 |
