9AT0
Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer)
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | BRUKER D8 QUEST |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-10-17 |
Detector | Bruker PHOTON III |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.042, 98.604, 58.349 |
Unit cell angles | 90.00, 107.62, 90.00 |
Refinement procedure
Resolution | 46.310 - 1.850 |
R-factor | 0.1852 |
Rwork | 0.183 |
R-free | 0.22910 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.076 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.310 | 1.890 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.105 | 1.645 |
Rmeas | 0.109 | 1.739 |
Rpim | 0.027 | 0.561 |
Total number of observations | 780788 | 29804 |
Number of reflections | 50633 | 3133 |
<I/σ(I)> | 19 | 1.5 |
Completeness [%] | 100.0 | |
Redundancy | 15.4 | 9.5 |
CC(1/2) | 0.999 | 0.764 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 25% w/v PEG1500, 100 mM MMT, pH 7.0 |