3WT5
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 | 127.840, 44.810, 46.060 |
Unit cell angles | 90.00, 93.57, 90.00 |
Refinement procedure
Resolution | 13.490 - 1.900 |
R-factor | 0.16383 |
Rwork | 0.163 |
R-free | 0.18850 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.023 |
RMSD bond angle | 2.089 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 13.500 |
High resolution limit [Å] | 1.900 |
Number of reflections | 20411 |
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 |