7DGF
The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)hexanamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2020-10-01 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.319, 79.383, 51.600 |
| Unit cell angles | 90.00, 113.99, 90.00 |
Refinement procedure
| Resolution | 47.141 - 1.639 |
| R-factor | 0.2007 |
| Rwork | 0.200 |
| R-free | 0.21820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lze |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.670 |
| High resolution limit [Å] | 1.639 | 1.640 |
| Rmerge | 0.042 | 0.571 |
| Number of reflections | 42434 | 1924 |
| <I/σ(I)> | 41.33 | |
| Completeness [%] | 96.6 | |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 289 | 0.1M MES (pH 6.0), 3% DMSO, 10% PEG 6000 |
