6WTJ
Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication
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 | 2020-04-16 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.970, 53.810, 45.500 |
Unit cell angles | 90.00, 101.74, 90.00 |
Refinement procedure
Resolution | 34.360 - 1.900 |
R-factor | 0.2011 |
Rwork | 0.199 |
R-free | 0.23480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y7m |
RMSD bond length | 0.009 |
RMSD bond angle | 1.193 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.360 | 1.950 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 21581 | 2925 |
<I/σ(I)> | 7.18 | |
Completeness [%] | 97.9 | |
Redundancy | 3.429 | |
CC(1/2) | 0.996 | 0.250 |
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. |