8TPG
Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-07-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979338 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.268, 53.304, 44.967 |
| Unit cell angles | 90.00, 102.13, 90.00 |
Refinement procedure
| Resolution | 48.109 - 1.692 |
| R-factor | 0.1793 |
| Rwork | 0.177 |
| R-free | 0.21440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.910 |
| Data reduction software | XDS |
| Data scaling software | pointless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.109 | 1.721 |
| High resolution limit [Å] | 1.692 | 1.692 |
| Rmerge | 0.096 | 2.317 |
| Rmeas | 0.105 | 2.531 |
| Rpim | 0.042 | 1.008 |
| Number of reflections | 29532 | 1473 |
| <I/σ(I)> | 8.501 | |
| Completeness [%] | 99.5 | |
| Redundancy | 6.4 | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295.15 | 25% PEG 1500, 100mM MMT buffer pH 6.5 |
