9MVO
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) in Complex with Inhibitor AVI-4692
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 | 2024-04-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.12 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.764, 53.530, 44.773 |
| Unit cell angles | 90.00, 102.14, 90.00 |
Refinement procedure
| Resolution | 43.770 - 1.840 |
| R-factor | 0.1743 |
| Rwork | 0.170 |
| R-free | 0.21580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.785 |
| 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 | 1.890 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.053 | |
| Number of reflections | 23013 | 2253 |
| <I/σ(I)> | 21.74 | |
| Completeness [%] | 99.7 | |
| Redundancy | 6.75 | |
| CC(1/2) | 1.000 | 0.864 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% w/v polyethylene glycol 8000, 100 mM Tris pH 7.4 |
