8U9V
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI101
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2021-11-23 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 51.557, 82.368, 89.528 |
| Unit cell angles | 90.00, 96.73, 90.00 |
Refinement procedure
| Resolution | 24.280 - 1.650 |
| R-factor | 0.2241 |
| Rwork | 0.223 |
| R-free | 0.24870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.057 |
| 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] | 24.280 | 1.709 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.082 | 0.950 |
| Rmeas | 0.090 | 1.000 |
| Rpim | 0.036 | 0.524 |
| Number of reflections | 44018 | 4322 |
| <I/σ(I)> | 10.16 | 1.53 |
| Completeness [%] | 98.3 | 96.23 |
| Redundancy | 5 | |
| CC(1/2) | 0.998 | 0.947 |
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 |
