8C3D
Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-12-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 94.630, 41.620, 65.660 |
| Unit cell angles | 90.00, 121.01, 90.00 |
Refinement procedure
| Resolution | 34.940 - 2.000 |
| R-factor | 0.1959 |
| Rwork | 0.196 |
| R-free | 0.22680 |
| Structure solution method | SAD |
| Starting model (for MR) | 6qbs |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | MAIN |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.120 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 14939 | 2322 |
| <I/σ(I)> | 23.32 | |
| Completeness [%] | 98.9 | |
| Redundancy | 5.89 | |
| CC(1/2) | 0.997 | 0.961 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 30 % PEG-3350, 0.2 M CaCL2 |
