9H4B
Crystal structure of SARS-CoV-2 Mpro in complex with GK-730
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 | 2024-05-03 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.777, 52.896, 45.648 |
| Unit cell angles | 90.00, 98.94, 90.00 |
Refinement procedure
| Resolution | 48.010 - 1.900 |
| Rwork | 0.172 |
| R-free | 0.23090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.592 |
| 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] | 48.010 | 1.968 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 21422 | 2108 |
| <I/σ(I)> | 9.19 | |
| Completeness [%] | 99.0 | |
| Redundancy | 13.8 | |
| CC(1/2) | 0.998 | 0.556 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 294 | 0.02M Sodium potassium phosphate pH7.5, 20% w/v PEG 3350, 10% v/v Ethylene glycol |
