8GFU
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with nirmatrelvir (NMV)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2022-06-14 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 52.223, 81.711, 91.702 |
| Unit cell angles | 90.00, 95.39, 90.00 |
Refinement procedure
| Resolution | 25.250 - 1.800 |
| R-factor | 0.167 |
| Rwork | 0.166 |
| R-free | 0.19330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.075 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.890 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.048 | 0.477 |
| Number of reflections | 35312 | 3357 |
| <I/σ(I)> | 20.3 | 1.9 |
| Completeness [%] | 99.3 | 94.3 |
| Redundancy | 4.4 | 3.5 |
| CC(1/2) | 0.995 | 0.796 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | 15-18% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0 |
