9XYM
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) in complex with Jun13698
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-12-06 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.388, 53.489, 113.716 |
| Unit cell angles | 90.00, 101.22, 90.00 |
Refinement procedure
| Resolution | 48.280 - 2.870 |
| R-factor | 0.20263 |
| Rwork | 0.200 |
| R-free | 0.25336 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.894 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.280 | 3.030 |
| High resolution limit [Å] | 2.870 | 2.870 |
| Number of reflections | 6138 | 883 |
| <I/σ(I)> | 6.5 | |
| Completeness [%] | 98.5 | 97.6 |
| Redundancy | 4.1 | 4 |
| CC(1/2) | 0.993 | 0.423 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.07 M Bis-Tris (pH 8.0), 25% (w/v) PEG 3350 |
