9MVP
Crystal Structure of SARS-CoV-2 Main Protease (Mpro)in Complex with Inhibitor AVI-4516
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 | 115.595, 53.787, 44.964 |
| Unit cell angles | 90.00, 101.44, 90.00 |
Refinement procedure
| Resolution | 48.590 - 2.350 |
| R-factor | 0.2093 |
| Rwork | 0.207 |
| R-free | 0.25270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.513 |
| 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 | 2.490 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Number of reflections | 11344 | 1752 |
| <I/σ(I)> | 13.39 | |
| Completeness [%] | 99.1 | |
| Redundancy | 5.88 | |
| CC(1/2) | 0.997 | 0.721 |
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 |
