7LCT
Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability
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 | 2020-09-12 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.661, 63.384, 104.918 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.050 - 1.930 |
| R-factor | 0.1921 |
| Rwork | 0.190 |
| R-free | 0.23320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wtm |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.572 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2_3874-000) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.050 | 2.000 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Number of reflections | 180107 | 2188 |
| <I/σ(I)> | 9.34 | |
| Completeness [%] | 99.3 | |
| Redundancy | 7.69 | |
| CC(1/2) | 0.996 | 0.190 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 295 | 0.2 M Sodium chloride, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000 |
