9MVQ
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant Q192T in Complex with Inhibitor AVI-4303
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-10-25 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.1 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 66.465, 66.465, 233.640 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.290 - 1.570 |
| R-factor | 0.1535 |
| Rwork | 0.151 |
| R-free | 0.19930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.983 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.660 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmerge | 0.057 | |
| Number of reflections | 84920 | 84920 |
| <I/σ(I)> | 25.88 | |
| Completeness [%] | 99.9 | |
| Redundancy | 13.65 | |
| CC(1/2) | 1.000 | 0.916 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 24% w/v polyethylene glycol 8000, 100 mM Tris pH 7.4 |
