9T52
Crystal structure of SARS-CoV-2 Mpro in complex with RK-452
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 | 2023-12-01 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.03272 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.252, 123.422, 71.582 |
| Unit cell angles | 90.00, 104.92, 90.00 |
Refinement procedure
| Resolution | 46.050 - 1.760 |
| Rwork | 0.174 |
| R-free | 0.21260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.404 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.050 | 1.823 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Number of reflections | 110393 | 11066 |
| <I/σ(I)> | 16.32 | |
| Completeness [%] | 99.0 | |
| Redundancy | 14 | |
| CC(1/2) | 0.999 | 0.750 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M Bis-Tris, pH 6.5, 25% w/v PEG 3350 |
