9AT3
Crystal structure of SARS-CoV-2 3CL protease in complex with an ethylcyclohexyl 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 | 2022-09-20 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.172, 98.499, 58.885 |
| Unit cell angles | 90.00, 107.80, 90.00 |
Refinement procedure
| Resolution | 31.760 - 1.700 |
| R-factor | 0.1759 |
| Rwork | 0.174 |
| R-free | 0.21190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.012 |
| 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] | 46.360 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.078 | 1.348 |
| Rmeas | 0.081 | 1.443 |
| Rpim | 0.022 | 0.511 |
| Total number of observations | 863479 | 26910 |
| Number of reflections | 65848 | 3519 |
| <I/σ(I)> | 24 | 1.4 |
| Completeness [%] | 100.0 | |
| Redundancy | 13.1 | 7.6 |
| CC(1/2) | 0.999 | 0.665 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 30% w/v PEG550 MME, 100 mM Bis-Tris, pH 6.5, 50 mM calcium chloride |
