8DII
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 | I 1 2 1 |
| Unit cell lengths | 45.041, 53.835, 115.110 |
| Unit cell angles | 90.00, 101.13, 90.00 |
Refinement procedure
| Resolution | 48.597 - 2.590 |
| R-factor | 0.2173 |
| Rwork | 0.214 |
| R-free | 0.27130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ng3 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.730 |
| 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] | 48.600 | 48.600 | 2.710 |
| High resolution limit [Å] | 2.590 | 8.970 | 2.590 |
| Rmerge | 0.182 | 0.043 | 2.200 |
| Rmeas | 0.197 | 0.047 | 2.396 |
| Rpim | 0.076 | 0.019 | 0.938 |
| Total number of observations | 56634 | 1316 | 6716 |
| Number of reflections | 8552 | 216 | 1047 |
| <I/σ(I)> | 8.6 | 30.9 | 0.9 |
| Completeness [%] | 99.9 | 99 | 100 |
| Redundancy | 6.6 | 6.1 | 6.4 |
| CC(1/2) | 0.995 | 0.998 | 0.348 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | 0.1 M MES pH 6.5, 20% PEG 6000 |
