8UIF
Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-24 |
| Detector | DECTRIS EIGER2 S 16M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.724, 100.404, 103.116 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.020 - 2.020 |
| R-factor | 0.1895 |
| Rwork | 0.188 |
| R-free | 0.22020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.713 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 2.700 |
| High resolution limit [Å] | 2.020 | 2.650 |
| Rmerge | 0.122 | 0.910 |
| Rmeas | 0.135 | |
| Rpim | 0.057 | 0.454 |
| Number of reflections | 45983 | 957 |
| <I/σ(I)> | 7.3 | |
| Completeness [%] | 90.1 | |
| Redundancy | 5.3 | |
| CC(1/2) | 0.986 | 0.470 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 295 | 0.1M HEPES, pH 7.5, 16% PEG8000, 0.1M KH2PO4 |
