4FHI
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 ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2011-11-20 |
Detector | ADSC QUANTUM 4r |
Wavelength(s) | 1.0723 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 66.300, 66.300, 264.509 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.400 |
R-factor | 0.214 |
Rwork | 0.214 |
R-free | 0.25300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.110 |
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 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 14478 | |
Completeness [%] | 99.2 | 99 |
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, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |