9T72
Crystal structure of SARS-CoV-2 Mpro in complex with RK-411
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 | 2023-09-26 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.361, 53.938, 44.709 |
| Unit cell angles | 90.00, 102.04, 90.00 |
Refinement procedure
| Resolution | 48.580 - 1.700 |
| Rwork | 0.194 |
| R-free | 0.24310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.534 |
| 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] | 48.580 | 1.761 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 29117 | 20414 |
| <I/σ(I)> | 15.95 | |
| Completeness [%] | 98.9 | |
| Redundancy | 6.9 | |
| CC(1/2) | 0.999 | 0.704 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M SPG pH 6.0, 25% w/v PEG 1500 |
