6K5O
Development of Novel Lithocholic Acid Derivatives as Vitamin D Receptor Agonists
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-6A |
| Synchrotron site | Photon Factory |
| Beamline | BL-6A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-12 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 0.97800 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 153.884, 43.690, 41.792 |
| Unit cell angles | 90.00, 96.05, 90.00 |
Refinement procedure
| Resolution | 35.010 - 1.800 |
| R-factor | 0.21324 |
| Rwork | 0.211 |
| R-free | 0.25672 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zlc |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.406 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.043 | 0.760 |
| Number of reflections | 25497 | 1198 |
| <I/σ(I)> | 16.3 | 1.28 |
| Completeness [%] | 98.6 | 91.9 |
| Redundancy | 3.5 | 2.9 |
| CC(1/2) | 0.796 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0.1M MOPS/NaOH (pH 7.0), 0.1-0.4 M sodium formate, 12-22% (w/v) PEG4000, and 5% (v/v) ethylene glycol |
