23MF
Crystal structure of SARS-CoV-2 main protease M165T mutant in complex with leritrelvir
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97923 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.898, 106.408, 53.915 |
| Unit cell angles | 90.00, 102.78, 90.00 |
Refinement procedure
| Resolution | 53.204 - 1.780 |
| Rwork | 0.167 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.621 |
| Data reduction software | XDS (BUILT 20240630) |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0430) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.205 | 1.820 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.095 | 0.692 |
| Number of reflections | 49628 | 2134 |
| <I/σ(I)> | 12.5 | 2.6 |
| Completeness [%] | 96.6 | |
| Redundancy | 6.6 | |
| CC(1/2) | 0.998 | 0.774 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.2 M Lithium acetate dihydrate, 20% w/v Polyethylene glycol 3,350 |
