8DIF
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 | 2021-05-13 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.115860 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.897, 53.624, 115.040 |
| Unit cell angles | 90.00, 101.15, 90.00 |
Refinement procedure
| Resolution | 56.434 - 1.980 |
| R-factor | 0.243 |
| Rwork | 0.240 |
| R-free | 0.29440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ng3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.913 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 112.870 | 112.870 | 1.960 |
| High resolution limit [Å] | 1.920 | 8.990 | 1.920 |
| Rmerge | 0.092 | 0.016 | 2.232 |
| Rmeas | 0.100 | 0.018 | 2.506 |
| Rpim | 0.039 | 0.007 | 1.103 |
| Total number of observations | 262373 | 2664 | 9219 |
| Number of reflections | 40204 | 433 | 1928 |
| <I/σ(I)> | 12.3 | 53.8 | 0.7 |
| Completeness [%] | 96.8 | 99.6 | 69.6 |
| Redundancy | 6.5 | 6.2 | 4.8 |
| CC(1/2) | 0.999 | 1.000 | 0.243 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | 0.1 M MES pH 6.5, 20% PEG 6000 |
