8S9Z
Mpro inhibitors of SARS-CoV-2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2022-01-21 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.5430 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 54.267, 82.318, 86.441 |
| Unit cell angles | 90.00, 96.17, 90.00 |
Refinement procedure
| Resolution | 24.460 - 1.600 |
| R-factor | 0.2394 |
| Rwork | 0.238 |
| R-free | 0.25830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jyp |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.041 |
| Data reduction software | PROTEUM PLUS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.460 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 48692 | 4869 |
| <I/σ(I)> | 2.53 | |
| Completeness [%] | 97.7 | |
| Redundancy | 5.2 | |
| CC(1/2) | 0.994 | 0.997 |
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 |
