9T0R
Crystal structure of SARS-CoV-2 Mpro in complex with GK729
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 | 2025-10-09 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.749, 102.788, 104.697 |
| Unit cell angles | 90.00, 101.06, 90.00 |
Refinement procedure
| Resolution | 46.040 - 1.550 |
| Rwork | 0.216 |
| R-free | 0.24500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| 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] | 46.040 | 1.605 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Number of reflections | 201147 | 19894 |
| <I/σ(I)> | 10.84 | |
| Completeness [%] | 98.8 | |
| Redundancy | 7 | |
| CC(1/2) | 0.999 | 0.582 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.2 M lithium chloride, 0.1 M Tris, 20% PEG 6000, 10% Ethylene glycol. |
