9N3M
SARS-CoV-2 Mpro L50F/E166A/L167F triple mutant bound to inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-1 |
| Synchrotron site | SSRL |
| Beamline | BL12-1 |
| Temperature [K] | 98 |
| Detector technology | PIXEL |
| Collection date | 2024-11-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.286, 64.467, 105.929 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.640 - 1.900 |
| R-factor | 0.2117 |
| Rwork | 0.210 |
| R-free | 0.24280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.126 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2-4182) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.640 | 1.968 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 25114 | 2484 |
| <I/σ(I)> | 9.75 | |
| Completeness [%] | 99.7 | |
| Redundancy | 9.3 | |
| CC(1/2) | 0.996 | 0.805 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.22 M potassium thiocyanate, 20% w/v PEG3500 |
