23MD
Crystal structure of SARS-CoV-2 main protease M49I/M165I 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 | 48.394, 106.198, 54.431 |
| Unit cell angles | 90.00, 102.81, 90.00 |
Refinement procedure
| Resolution | 53.099 - 1.800 |
| Rwork | 0.176 |
| R-free | 0.21860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.540 |
| 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] | 53.100 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.141 | 0.900 |
| Number of reflections | 49316 | 2800 |
| <I/σ(I)> | 11.1 | 2 |
| Completeness [%] | 99.4 | |
| Redundancy | 6.4 | |
| CC(1/2) | 0.997 | 0.469 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.2 M Ammonium sulfate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350 |
