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 |