9WHE
A novel, covalent and highly synthetically accessible SARS-CoV-2 Mpro chloroacetamide inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID09 |
| Synchrotron site | ESRF |
| Beamline | ID09 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.18064 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 44.830, 63.370, 106.810 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.870 - 1.820 |
| R-factor | 0.23216 |
| Rwork | 0.230 |
| R-free | 0.27610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6w63 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.209 |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.830 | 1.860 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.084 | 0.084 |
| Number of reflections | 46287 | 41757 |
| <I/σ(I)> | 13.8 | |
| Completeness [%] | 99.8 | |
| Redundancy | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.9 | 291 | 0.2 M LiSO4, pH 7.9, 12% PEG3350 |
