8XTD
SARS-CoV-2 papain-like-protease (PLpro) in complex with inhibitor Linagliptin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-11-18 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.5 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 81.217, 81.217, 133.485 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 23.000 - 2.700 |
| Rwork | 0.221 |
| R-free | 0.28820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.968 |
| 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] | 23.090 | 2.830 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rpim | 0.060 | 0.410 |
| Number of reflections | 16226 | 16226 |
| <I/σ(I)> | 10.7 | 2 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 4 |
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 |
