9AT1
Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-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 | 2022-10-18 |
Detector | Bruker PHOTON III |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.414, 98.636, 58.884 |
Unit cell angles | 90.00, 108.04, 90.00 |
Refinement procedure
Resolution | 46.160 - 1.900 |
R-factor | 0.1751 |
Rwork | 0.173 |
R-free | 0.22120 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.089 |
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] | 46.480 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.123 | 1.125 |
Rmeas | 0.130 | 1.213 |
Rpim | 0.042 | 0.451 |
Total number of observations | 456775 | 21481 |
Number of reflections | 47418 | 3005 |
<I/σ(I)> | 15.9 | 1.8 |
Completeness [%] | 100.0 | |
Redundancy | 9.6 | 7.1 |
CC(1/2) | 0.998 | 0.659 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.0, 200 mM sodium formate |