9Z6B
Crystal structure of SARS-CoV-2 PLpro in complex with compound 10
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-02 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 76.456, 114.779, 101.280 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 63.630 - 2.700 |
| R-factor | 0.2413 |
| Rwork | 0.240 |
| R-free | 0.26070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.479 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 63.630 | 2.840 |
| High resolution limit [Å] | 2.690 | 2.690 |
| Rmerge | 0.097 | 0.885 |
| Rmeas | 0.106 | 0.955 |
| Rpim | 0.042 | 0.356 |
| Total number of observations | 81161 | 12944 |
| Number of reflections | 12519 | 1834 |
| <I/σ(I)> | 12.1 | 2.5 |
| Completeness [%] | 98.3 | |
| Redundancy | 6.5 | 7.1 |
| CC(1/2) | 0.997 | 0.840 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 1.8 M sodium/potassium phosphate pH 8.2 |
