8U9K
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI94
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2021-06-02 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 51.904, 80.754, 90.498 |
| Unit cell angles | 90.00, 96.77, 90.00 |
Refinement procedure
| Resolution | 47.170 - 1.850 |
| R-factor | 0.2767 |
| Rwork | 0.275 |
| R-free | 0.30190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.851 |
| Data reduction software | PROTEUM PLUS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.170 | 1.916 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.052 | 0.316 |
| Rmeas | 0.074 | 0.447 |
| Rpim | 0.052 | 0.316 |
| Number of reflections | 30665 | 3008 |
| <I/σ(I)> | 10.05 | 2.24 |
| Completeness [%] | 96.8 | |
| Redundancy | 2 | |
| CC(1/2) | 0.997 | 0.855 |
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 |
