7N89
Room-temperature X-ray structure of SARS-CoV-2 main protease C145A mutant in complex with substrate Ac-SAVLQSGF-CONH2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2021-05-18 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 |
| Unit cell lengths | 47.654, 54.104, 60.496 |
| Unit cell angles | 66.88, 79.02, 88.52 |
Refinement procedure
| Resolution | 22.130 - 2.000 |
| R-factor | 0.1729 |
| Rwork | 0.171 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.583 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.080 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.103 | 0.361 |
| Rpim | 0.062 | |
| Number of reflections | 34481 | 3449 |
| <I/σ(I)> | 8.2 | |
| Completeness [%] | 93.6 | 87.9 |
| Redundancy | 2.3 | 2.3 |
| CC(1/2) | 0.988 | 0.715 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | 18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0 |
