9CJV
X-ray crystal structure of SARS-CoV-2 main protease complex with Bofutrelvir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 200 |
| Detector technology | PIXEL |
| Collection date | 2024-02-02 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 109.156, 52.593, 46.229 |
| Unit cell angles | 90.00, 101.59, 90.00 |
Refinement procedure
| Resolution | 34.230 - 1.910 |
| R-factor | 0.2163 |
| Rwork | 0.215 |
| R-free | 0.24710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.876 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.230 | 2.050 |
| High resolution limit [Å] | 1.909 | 1.909 |
| Rmerge | 0.062 | 0.749 |
| Rmeas | 0.075 | 0.886 |
| Rpim | 0.041 | 0.470 |
| Total number of observations | 2186 | |
| Number of reflections | 12730 | 636 |
| <I/σ(I)> | 10.2 | 1.5 |
| Completeness [%] | 63.3 | |
| Redundancy | 3.1 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | J852 F07_10: 0.1 M Bis-Tris propane, pH 9.0, 25% w/v PEG1500, 0.1 M sodium chloride |
