4HP2
Invariom refinement of a new dimeric monoclinic 2 solvate of thiostrepton at 0.64 angstrom resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Detector | DECTRIS PILATUS3 X 6M |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 21.394, 22.870, 22.780 |
| Unit cell angles | 90.00, 106.45, 90.00 |
Refinement procedure
| Resolution | 50.000 - 0.640 |
| R-factor | 0.0678 |
| Rwork | 0.068 |
| Structure solution method | SHELXS/DIRECT-METHODS |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Refinement software | SHELXL |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 0.650 |
| High resolution limit [Å] | 0.640 | 0.640 |
| Rmerge | 0.051 | 0.146 |
| Number of reflections | 72903 | |
| <I/σ(I)> | 16.88 | 3.46 |
| Completeness [%] | 91.0 | 46.4 |
| Redundancy | 3.61 | 0.67 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | DIMETHYLFORMAMID, DIETHYLETHER, pH 7.00, VAPOR DIFFUSION |
