23MG
Crystal structure of SARS-CoV-2 main protease S144A 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 | 48.581, 107.058, 54.318 |
| Unit cell angles | 90.00, 102.91, 90.00 |
Refinement procedure
| Resolution | 53.529 - 2.000 |
| Rwork | 0.184 |
| R-free | 0.23890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.521 |
| 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] | 53.530 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.188 | 1.221 |
| Number of reflections | 33515 | 2670 |
| <I/σ(I)> | 7.3 | 2 |
| Completeness [%] | 91.6 | |
| Redundancy | 6.3 | |
| CC(1/2) | 0.991 | 0.619 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.2 M Ammonium sulfate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350 |
