9BTK
Structure of the SARS-CoV-2 main protease in complex with inhibitor YR-C-108T
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 | 2023-01-18 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 51.600, 80.363, 89.894 |
| Unit cell angles | 90.00, 97.25, 90.00 |
Refinement procedure
| Resolution | 24.400 - 1.790 |
| R-factor | 0.2156 |
| Rwork | 0.214 |
| R-free | 0.24920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.237 |
| 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] | 24.400 | 1.864 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Number of reflections | 34108 | 3200 |
| <I/σ(I)> | 0.899 | |
| Completeness [%] | 98.5 | |
| Redundancy | 6.9 | |
| CC(1/2) | 0.998 | 1.000 |
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 |
