8R16
Structure of compound 12 bound to SARS-CoV-2 main protease
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-10-15 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.010, 101.830, 105.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.030 - 1.300 |
R-factor | 0.182 |
Rwork | 0.181 |
R-free | 0.20650 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.200 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.8) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.030 | 1.330 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmeas | 0.111 | 2.857 |
Number of reflections | 84715 | 13124 |
<I/σ(I)> | 10.3 | 1.1 |
Completeness [%] | 99.8 | |
Redundancy | 3.4 | |
CC(1/2) | 0.999 | 0.365 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 10% PEG 4000, 20% glycerol , 0.03 M of each halide (sodium fluoride, sodium bromide, sodium iodide),0.1 M MES/imidazole pH 6.5 |