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 |