7SH7
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI87
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 2021-09-26 |
| Detector | RIGAKU |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 54.205, 83.392, 86.061 |
| Unit cell angles | 90.00, 96.72, 90.00 |
Refinement procedure
| Resolution | 24.700 - 1.850 |
| R-factor | 0.2597 |
| Rwork | 0.258 |
| R-free | 0.29720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jpy |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.257 |
| Data reduction software | PROTEUM |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.700 | 1.890 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.089 | |
| Number of reflections | 31503 | 1952 |
| <I/σ(I)> | 9.3 | |
| Completeness [%] | 97.0 | |
| Redundancy | 4.3 | |
| CC(1/2) | 0.996 | 0.874 |
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 |
