8DIH
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 | C 1 2 1 |
| Unit cell lengths | 114.102, 53.917, 45.258 |
| Unit cell angles | 90.00, 101.25, 90.00 |
Refinement procedure
| Resolution | 48.573 - 2.120 |
| R-factor | 0.2143 |
| Rwork | 0.211 |
| R-free | 0.27600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ng3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.194 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.573 | 48.570 | 2.180 |
| High resolution limit [Å] | 2.120 | 9.000 | 2.120 |
| Rmerge | 0.049 | 0.024 | 0.905 |
| Rmeas | 0.053 | 0.026 | 1.013 |
| Rpim | 0.020 | 0.010 | 0.441 |
| Total number of observations | 1273 | 4842 | |
| Number of reflections | 14999 | 214 | 975 |
| <I/σ(I)> | 19.1 | 60.8 | 1.7 |
| Completeness [%] | 97.0 | 99.2 | 76.7 |
| Redundancy | 6.5 | 5.9 | 5 |
| CC(1/2) | 1.000 | 1.000 | 0.600 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | 0.1 M MES pH 6.5, 20% PEG 6000 |
