9ASZ
Crystal structure of SARS-CoV-2 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor
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 | 2022-07-30 |
Detector | Bruker PHOTON III |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.927, 98.417, 58.415 |
Unit cell angles | 90.00, 107.62, 90.00 |
Refinement procedure
Resolution | 45.650 - 1.950 |
R-factor | 0.1822 |
Rwork | 0.179 |
R-free | 0.23930 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.056 |
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] | 46.220 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.085 | 1.057 |
Rmeas | 0.089 | 1.128 |
Rpim | 0.024 | 0.390 |
Total number of observations | 546121 | 25024 |
Number of reflections | 43137 | 3024 |
<I/σ(I)> | 18.2 | 2 |
Completeness [%] | 100.0 | |
Redundancy | 12.7 | 8.3 |
CC(1/2) | 0.999 | 0.815 |
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 |