9MCO
Crystal structure of SARS-Cov-2 main protease E166N 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 BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-13 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 102.280, 68.040, 88.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.140 - 1.810 |
| R-factor | 0.21342523791 |
| Rwork | 0.211 |
| R-free | 0.25918 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.036 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.140 | 1.860 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Rmerge | 0.910 | |
| Number of reflections | 55249 | 3946 |
| <I/σ(I)> | 10.7 | |
| Completeness [%] | 96.9 | |
| Redundancy | 11.2 | |
| CC(1/2) | 0.995 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M BICINE pH 8.5, 20% w/v Polyethylene glycol 10,000 |
