9ASV
Crystal structure of SARS-CoV-2 3CL protease in complex with a benzyl 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 | 2022-10-27 |
Detector | Bruker PHOTON III |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.332, 98.453, 58.922 |
Unit cell angles | 90.00, 108.05, 90.00 |
Refinement procedure
Resolution | 33.520 - 1.800 |
R-factor | 0.1783 |
Rwork | 0.176 |
R-free | 0.22300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.024 |
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] | 46.410 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.080 | 1.116 |
Rmeas | 0.083 | 1.186 |
Rpim | 0.021 | 0.396 |
Total number of observations | 791182 | 28937 |
Number of reflections | 55615 | 3297 |
<I/σ(I)> | 24.1 | 1.8 |
Completeness [%] | 100.0 | |
Redundancy | 14.2 | 8.8 |
CC(1/2) | 0.999 | 0.702 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.5, 200 mM sodium fluoride |