7DHJ
The co-crystal structure of SARS-CoV-2 main protease with the peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pent-4-ynamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97852 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.979, 80.648, 51.805 |
| Unit cell angles | 90.00, 114.33, 90.00 |
Refinement procedure
| Resolution | 22.912 - 1.962 |
| R-factor | 0.191 |
| Rwork | 0.189 |
| R-free | 0.23090 |
| 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 | 1.990 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.079 | 0.260 |
| Number of reflections | 25436 | 1536 |
| <I/σ(I)> | 21.43 | |
| Completeness [%] | 96.7 | |
| Redundancy | 2.5 |
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 |
