8STY
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI60
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2022-03-13 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 54.356, 80.629, 86.252 |
| Unit cell angles | 90.00, 97.16, 90.00 |
Refinement procedure
| Resolution | 24.220 - 1.900 |
| R-factor | 0.2164 |
| Rwork | 0.215 |
| R-free | 0.25040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jyp |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.090 |
| 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] | 24.220 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.078 | 1.015 |
| Rmeas | 0.089 | |
| Rpim | 0.041 | 0.700 |
| Number of reflections | 29124 | 1962 |
| <I/σ(I)> | 12.9 | 1.2 |
| Completeness [%] | 98.9 | 99.8 |
| Redundancy | 5.2 | |
| CC(1/2) | 0.999 | 0.880 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0 |
