27ZY
Crystal structure of SARS-CoV-2 Papain-Like protease (PLpro) C111S mutant with active-site sulfate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | LIQUID ANODE |
| Source details | Excillum MetalJet D2+ 70 kV |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-03-27 |
| Detector | DECTRIS PILATUS3 R 1M |
| Wavelength(s) | 1.3477 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 82.751, 82.751, 134.674 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 15.690 - 1.890 |
| R-factor | 0.1696 |
| Rwork | 0.168 |
| R-free | 0.20130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 9vao |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.713 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.890 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.066 | |
| Number of reflections | 47059 | 3764 |
| <I/σ(I)> | 22.5 | |
| Completeness [%] | 97.5 | 79 |
| Redundancy | 5.9 | 2.3 |
| CC(1/2) | 0.999 | 0.531 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M Tris-HCl (pH 7.0) and 1.6 M (NH4)2SO4 |
