9AT7
Crystal structure of SARS-CoV-2 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 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 | 2022-10-14 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.279, 98.411, 58.725 |
| Unit cell angles | 90.00, 107.93, 90.00 |
Refinement procedure
| Resolution | 33.490 - 1.700 |
| R-factor | 0.1875 |
| Rwork | 0.185 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.127 |
| 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] | 46.390 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.060 | 1.157 |
| Rmeas | 0.062 | 1.241 |
| Rpim | 0.017 | 0.442 |
| Total number of observations | 787079 | 27290 |
| Number of reflections | 65689 | 3513 |
| <I/σ(I)> | 28 | 1.6 |
| Completeness [%] | 100.0 | |
| Redundancy | 12 | 7.8 |
| CC(1/2) | 1.000 | 0.627 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 25% w/v PEG1500, 100 mM SPG, pH 6.0 |
