9MDQ
Crystal Structure of SARS-CoV-2 Omicron Main Protease (Mpro) Complex with Azapeptide Inhibitor 20a
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-05-09 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.889, 83.076, 52.011 |
| Unit cell angles | 90.00, 115.17, 90.00 |
Refinement procedure
| Resolution | 27.030 - 1.600 |
| R-factor | 0.1674 |
| Rwork | 0.166 |
| R-free | 0.20300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.895 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21_5207) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.295 | 1.631 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.060 | 0.937 |
| Rpim | 0.024 | 0.594 |
| Number of reflections | 48638 | 1934 |
| <I/σ(I)> | 14.4 | 0.8 |
| Completeness [%] | 98.5 | 78 |
| Redundancy | 6.2 | 3 |
| CC(1/2) | 0.999 | 0.621 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 10% w/v PEG 20000, 20% v/v PEG MME 550, 0.1M MOPS/HEPES-Na pH 7.5, 0.03M Diethylene glycol; 0.03M Triethylene glycol; 0.03M Tetraethylene glycol; 0.03M Pentaethylene glycol |
