3P8X
Synthesis, Structure, and Biological Activity of des-Side Chain Analogues of 1alpha,25-Dihydroxyvitamin D3 with Substituents at C-18
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MAR CCD 165 mm |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.628, 51.342, 130.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.700 |
| R-factor | 0.189 |
| Rwork | 0.189 |
| R-free | 0.20900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 1.200 |
| RMSD bond angle | 1.800 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 34734 | |
| Completeness [%] | 99.9 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | NH4 sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
