4FHH
Development of synthetically accessible non-secosteroidal hybrid molecules combining vitamin D receptor agonism and histone deacetylase inhibition
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2011-11-20 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0723 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 66.289, 66.289, 264.225 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 15.000 - 2.330 |
| R-factor | 0.215 |
| Rwork | 0.215 |
| R-free | 0.25800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.150 |
| 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] | 25.000 | 2.410 |
| High resolution limit [Å] | 2.330 | 2.330 |
| Number of reflections | 15812 | |
| Completeness [%] | 100.0 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 291 | Bis Tris 0.1M, lithium sulfate 1.6M and magnesium sulfate 50 mM, VAPOR DIFFUSION, HANGING DROP, temperature 291K, pH 6.5 |
