8DID
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 | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-07-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979460 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.238, 53.666, 115.632 |
| Unit cell angles | 90.00, 100.94, 90.00 |
Refinement procedure
| Resolution | 38.219 - 1.950 |
| R-factor | 0.2559 |
| Rwork | 0.254 |
| R-free | 0.29420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ng3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.973 |
| 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] | 39.000 | 39.000 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.940 | 1.950 |
| Rmerge | 0.170 | 0.037 | 2.142 |
| Rmeas | 0.184 | 0.040 | 2.319 |
| Rpim | 0.070 | 0.015 | 0.878 |
| Total number of observations | 262230 | 2788 | 18802 |
| Number of reflections | 38477 | 427 | 2761 |
| <I/σ(I)> | 7.4 | 24.4 | 0.9 |
| Completeness [%] | 98.6 | 97.8 | 98.7 |
| Redundancy | 6.8 | 6.5 | 6.8 |
| CC(1/2) | 0.998 | 0.999 | 0.421 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | 0.1 M MES pH 6.5, 20% PEG 6000 |
