7WO1
Discovery of SARS-CoV-2 3CLpro peptidomimetic inhibitors through H41-specific protein-ligand interactions
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 | 2020-05-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.088, 62.468, 104.626 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.590 - 2.150 |
| R-factor | 0.182 |
| Rwork | 0.177 |
| R-free | 0.22310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.494 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX (1.20-4459) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.200 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Number of reflections | 16430 | 419 |
| <I/σ(I)> | 23.6 | |
| Completeness [%] | 97.0 | 52.7 |
| Redundancy | 7.1 | 2.6 |
| CC(1/2) | 0.998 | 0.811 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 100 mM MES (pH 6.0), 3% DMSO, 1 mM DTT, 6% polyethylene glycol (PEG) 6000 |
