3W5Q
Crystal structure of complexes of vitamin D receptor ligand binding domain with lithocholic acid derivatives
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] | 95 |
| Detector technology | CCD |
| Collection date | 2006-05-15 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 0.978 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 153.799, 42.339, 41.546 |
| Unit cell angles | 90.00, 96.38, 90.00 |
Refinement procedure
| Resolution | 38.140 - 1.900 |
| Rwork | 0.234 |
| R-free | 0.27900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.100 |
| 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 | 1.960 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.044 | 0.329 |
| Number of reflections | 21020 | |
| <I/σ(I)> | 41.3 | 4.7 |
| Completeness [%] | 99.2 | 99.8 |
| Redundancy | 3.6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291.5 | 0.1M 3-(N-morpholino) propanesulfonic acid/sodium hydroxide, 0.1-0.4M sodium formate, 12-22% PEG 4000, 0-10% ethylene glycol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.5K |
