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 |
