7LCO
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 | CLSI BEAMLINE 08B1-1 |
| Synchrotron site | CLSI |
| Beamline | 08B1-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-21 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.52127 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.260, 53.350, 45.630 |
| Unit cell angles | 90.00, 101.95, 90.00 |
Refinement procedure
| Resolution | 39.050 - 1.900 |
| R-factor | 0.2007 |
| Rwork | 0.198 |
| R-free | 0.24910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wtm |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.513 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.050 | 1.968 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 20533 | 1980 |
| <I/σ(I)> | 22.66 | |
| Completeness [%] | 95.8 | |
| Redundancy | 6.57 | |
| CC(1/2) | 0.999 | 0.654 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.2 M Sodium chloride, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000 |
