8DIG
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.115830 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.779, 102.704, 102.704 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.623 - 2.450 |
| R-factor | 0.2171 |
| Rwork | 0.214 |
| R-free | 0.27050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ng3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.939 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 72.623 | 72.620 | 2.550 |
| High resolution limit [Å] | 2.450 | 8.830 | 2.450 |
| Rmerge | 0.324 | 0.051 | 2.522 |
| Rmeas | 0.337 | 0.053 | 2.631 |
| Rpim | 0.093 | 0.016 | 0.739 |
| Total number of observations | 7459 | 30116 | |
| Number of reflections | 26487 | 668 | 2510 |
| <I/σ(I)> | 10.3 | 38.5 | 1.3 |
| Completeness [%] | 97.9 | 99.8 | 83.7 |
| Redundancy | 12.9 | 11.2 | 12 |
| CC(1/2) | 0.996 | 0.999 | 0.518 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | 0.1 M MES pH 6.5, 20% PEG 6000 |
