7LDL
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 | P 1 |
| Unit cell lengths | 56.070, 60.860, 63.670 |
| Unit cell angles | 79.85, 68.24, 70.40 |
Refinement procedure
| Resolution | 39.920 - 2.000 |
| R-factor | 0.2095 |
| Rwork | 0.207 |
| R-free | 0.26110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wtm |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.765 |
| 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] | 39.920 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 47333 | 4577 |
| <I/σ(I)> | 7.99 | |
| Completeness [%] | 94.0 | |
| Redundancy | 3.54 | |
| CC(1/2) | 0.999 | 0.661 |
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 |
