3W5R
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 | 2006-04-20 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 0.978 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 154.433, 42.026, 41.514 |
| Unit cell angles | 90.00, 96.25, 90.00 |
Refinement procedure
| Resolution | 40.540 - 2.200 |
| R-factor | 0.226 |
| Rwork | 0.220 |
| R-free | 0.27600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rjk |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.200 |
| 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 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.058 | 0.295 |
| Number of reflections | 13707 | |
| <I/σ(I)> | 26.2 | 4.4 |
| Completeness [%] | 99.3 | 95.9 |
| Redundancy | 4.3 | 4 |
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 |
