9AT5
Crystal structure of SARS-CoV-2 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-10-05 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.355, 98.390, 58.945 |
| Unit cell angles | 90.00, 107.97, 90.00 |
Refinement procedure
| Resolution | 49.200 - 1.450 |
| R-factor | 0.1499 |
| Rwork | 0.148 |
| R-free | 0.18260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.802 |
| 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] | 49.190 | 1.470 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.053 | 1.278 |
| Rmeas | 0.057 | 1.388 |
| Rpim | 0.021 | 0.535 |
| Total number of observations | 737784 | 33534 |
| Number of reflections | 104927 | 5122 |
| <I/σ(I)> | 15.7 | 1.5 |
| Completeness [%] | 99.0 | |
| Redundancy | 7 | 6.5 |
| CC(1/2) | 1.000 | 0.670 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.5, 200 mM sodium fluoride |
