8S6F
A Structural Investigation of the Interaction between a GC-376-Based Peptidomimetic PROTAC and Its Precursor with the Viral Main Protease of Coxsackievirus B3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | BRUKER D8 QUEST |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-22 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.541 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 76.920, 64.350, 38.990 |
| Unit cell angles | 90.00, 115.72, 90.00 |
Refinement procedure
| Resolution | 35.130 - 1.930 |
| R-factor | 0.2396 |
| Rwork | 0.238 |
| R-free | 0.26350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.685 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.160 | 2.050 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.150 | 0.900 |
| Number of reflections | 12210 | 1706 |
| <I/σ(I)> | 5.6 | |
| Completeness [%] | 94.4 | 88.4 |
| Redundancy | 3.9 | |
| CC(1/2) | 0.990 | 0.540 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1 M Tris-HCl, 0.2 M MgCl2, 26% PEG4000 |
