9F3A
Crystal structure of SARS-CoV-2 Mpro in complex with RK-325
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 | 2023-04-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.257, 62.879, 97.495 |
| Unit cell angles | 90.00, 94.08, 90.00 |
Refinement procedure
| Resolution | 48.620 - 2.150 |
| Rwork | 0.210 |
| R-free | 0.27840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.443 |
| 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] | 48.620 | 2.227 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Number of reflections | 29646 | 2952 |
| <I/σ(I)> | 6.3 | |
| Completeness [%] | 99.2 | |
| Redundancy | 7 | |
| CC(1/2) | 0.997 | 0.559 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M Sodium bromide, 0.1 M Bis-Tris propane pH8.5, 20% w/v PEG 3350 |
