7NT4
X-ray structure of SCoV2-PLpro in complex with small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-10 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 116.370, 116.370, 253.566 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.470 - 2.680 |
| R-factor | 0.1965 |
| Rwork | 0.193 |
| R-free | 0.26410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6w9c |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.011 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.470 | 2.969 |
| High resolution limit [Å] | 2.678 | 2.678 |
| Number of reflections | 21442 | 1073 |
| <I/σ(I)> | 13.2 | 1.8 |
| Completeness [%] | 95.7 | |
| Redundancy | 38.1 | |
| CC(1/2) | 0.990 | 0.699 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.05 M Sodium cacodylate pH 6.5 0.2 M Potassium chloride, 0.1 M Magnesium acetate 10 %(w/v) PEG 8000 |
