9BS7
Structure of the SARS-CoV-2 main protease in complex with inhibitor Vinylpyridine
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2021-11-19 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 51.469, 81.478, 89.226 |
| Unit cell angles | 90.00, 96.52, 90.00 |
Refinement procedure
| Resolution | 24.410 - 1.850 |
| R-factor | 0.2559 |
| Rwork | 0.254 |
| R-free | 0.28480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.279 |
| Data reduction software | PROTEUM PLUS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.410 | 1.916 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 1.064 | |
| Rmeas | 0.311 | |
| Rpim | 0.121 | 0.614 |
| Number of reflections | 31166 | 3047 |
| <I/σ(I)> | 5.39 | 1.38 |
| Completeness [%] | 99.6 | |
| Redundancy | 6.4 | |
| CC(1/2) | 0.979 | 0.544 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2 M Ammonium phosphate dibasic, 17% W/v PEG3350, pH8.0 |
