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 |
