9F39
Crystal structure of SARS-CoV-2 Mpro in complex with RK-54
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 | 2023-06-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.702, 53.197, 44.856 |
| Unit cell angles | 90.00, 102.44, 90.00 |
Refinement procedure
| Resolution | 47.970 - 2.450 |
| Rwork | 0.216 |
| R-free | 0.30520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.102 |
| 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] | 47.970 | 2.538 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Number of reflections | 9623 | 976 |
| <I/σ(I)> | 6.2 | |
| Completeness [%] | 98.3 | |
| Redundancy | 7 | |
| CC(1/2) | 0.993 | 0.559 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M MMT pH 9.0, 25% w/v PEG 1500 |
