9ASW
Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorobenzyl 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 | 2022-07-14 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.278, 98.378, 58.949 |
| Unit cell angles | 90.00, 107.99, 90.00 |
Refinement procedure
| Resolution | 46.110 - 1.750 |
| R-factor | 0.1827 |
| Rwork | 0.181 |
| R-free | 0.21530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.079 |
| 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] | 46.370 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.058 | 0.981 |
| Rmeas | 0.062 | 1.083 |
| Rpim | 0.020 | 0.453 |
| Total number of observations | 511624 | 18578 |
| Number of reflections | 60419 | 3340 |
| <I/σ(I)> | 23.2 | 1.6 |
| Completeness [%] | 100.0 | |
| Redundancy | 8.5 | 5.6 |
| CC(1/2) | 0.999 | 0.687 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 291 | 12% w/v PEG8000, 100 mM sodium cacodylate, pH 5.5, 100 mM calcium acetate |
