3WT6
A mixed population of antagonist and agonist binding conformers in a single crystal explains partial agonism against vitamin D receptor: Active vitamin D analogues with 22R-alkyl group
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2012-12-11 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 127.050, 44.770, 45.110 |
| Unit cell angles | 90.00, 94.20, 90.00 |
Refinement procedure
| Resolution | 44.990 - 2.000 |
| R-factor | 0.20018 |
| Rwork | 0.199 |
| R-free | 0.22404 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.923 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 45.030 |
| High resolution limit [Å] | 2.000 |
| Number of reflections | 17061 |
| Completeness [%] | 98.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | MOPS-Na, Na-Formate, PEG 4000, Ethyleneglycol, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
