8X1X
SARS-CoV-2 Papain like protease (PLpro) in complex with inhibitor Lithocholic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-10-08 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 81.732, 81.732, 133.689 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.838 - 2.300 |
| Rwork | 0.239 |
| R-free | 0.28440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 2.535 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.840 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.576 | |
| Rpim | 0.172 | 0.381 |
| Number of reflections | 23592 | 203730 |
| <I/σ(I)> | 2.5 | |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 4 | 5.4 |
| CC(1/2) | 0.913 | 0.616 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.1 M Tris-HCl (pH 7.5-9.0), 1.4 M NaH2PO4, 2-15% Glycerol |
