9T5E
Crystal structure of SARS-CoV-2 Mpro in complex with RK-468
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-03-19 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.666, 100.110, 103.520 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.345 - 1.689 |
| Rwork | 0.209 |
| R-free | 0.24180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.597 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.345 | 1.750 |
| High resolution limit [Å] | 1.689 | 1.690 |
| Number of reflections | 79239 | 79158 |
| <I/σ(I)> | 13.45 | |
| Completeness [%] | 99.8 | |
| Redundancy | 13.5 | |
| CC(1/2) | 0.999 | 0.999 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1M PTCP, pH 8.0, 30% w/v PEG 1000 |
