7P2G
Identification of low micromolar SARS-CoV-2 Mpro inhibitors from hits identified by in silico screens
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-04-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.610, 53.790, 45.440 |
| Unit cell angles | 90.00, 100.98, 90.00 |
Refinement procedure
| Resolution | 48.530 - 2.500 |
| R-factor | 0.2271 |
| Rwork | 0.224 |
| R-free | 0.27740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.424 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.530 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 31270 | 912 |
| <I/σ(I)> | 8.38 | |
| Completeness [%] | 98.7 | 97.33 |
| Redundancy | 3.4 | 3.2 |
| CC(1/2) | 0.983 | 0.208 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 0.1 M Tris, 25% (v/v) PEG 3350, 0.2 M lithium chloride |
