7LCS
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 | C 1 2 1 |
Unit cell lengths | 114.640, 53.730, 45.600 |
Unit cell angles | 90.00, 101.91, 90.00 |
Refinement procedure
Resolution | 39.070 - 1.850 |
R-factor | 0.1967 |
Rwork | 0.194 |
R-free | 0.25500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wtm |
RMSD bond length | 0.016 |
RMSD bond angle | 2.166 |
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] | 39.070 | 1.916 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 22945 | 2101 |
<I/σ(I)> | 12.16 | |
Completeness [%] | 96.4 | |
Redundancy | 6.27 | |
CC(1/2) | 0.997 | 0.823 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | 0.2 M Lithium chloride, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000 |