8DIB
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 | 44.911, 53.720, 115.527 |
| Unit cell angles | 90.00, 100.83, 90.00 |
Refinement procedure
| Resolution | 38.729 - 2.170 |
| R-factor | 0.2236 |
| Rwork | 0.221 |
| R-free | 0.27640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ng3 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.820 |
| 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] | 39.010 | 39.010 | 2.240 |
| High resolution limit [Å] | 2.170 | 8.950 | 2.170 |
| Rmerge | 0.163 | 0.032 | 2.287 |
| Rmeas | 0.177 | 0.035 | 2.473 |
| Rpim | 0.067 | 0.014 | 0.931 |
| Total number of observations | 195718 | 2710 | 17124 |
| Number of reflections | 28447 | 425 | 2495 |
| <I/σ(I)> | 8.5 | 30.2 | 0.9 |
| Completeness [%] | 98.6 | 96.4 | 98.6 |
| Redundancy | 6.9 | 6.4 | 6.9 |
| CC(1/2) | 0.998 | 0.999 | 0.327 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | 0.1 M MES pH 6.5, 20% PEG 6000 |
