3A2J
Crystal structure of the human vitamin D receptor (H305F/H397F) ligand binding domain complexed with TEI-9647
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-17 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.687, 51.393, 131.846 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.330 - 2.700 |
| R-factor | 0.22719 |
| Rwork | 0.225 |
| R-free | 0.26740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1db1 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.079 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.099 | 0.324 |
| Total number of observations | 59192 | |
| Number of reflections | 8852 | |
| <I/σ(I)> | 20.6 | 5.62 |
| Completeness [%] | 99.6 | 99.2 |
| Redundancy | 3.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1M MES, pH 6.5, 1.2-1.6M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
