5GT4
Crystal structure of the human vitamin D receptor ligand binding domain complexed with (1R,2S,3R,5Z,7E,14beta,17alpha)-2-cyanopropoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol
Replaces: 4PA2Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-03-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.95370 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.663, 51.842, 131.475 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.270 - 1.830 |
R-factor | 0.1918 |
Rwork | 0.190 |
R-free | 0.21710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1db1 |
RMSD bond length | 0.020 |
RMSD bond angle | 2.244 |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP (11.0.05) |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 65.738 | 48.228 | 1.930 |
High resolution limit [Å] | 1.827 | 5.780 | 1.830 |
Rmerge | 0.046 | 0.470 | |
Rmeas | 0.103 | ||
Rpim | 0.038 | ||
Total number of observations | 199736 | ||
Number of reflections | 27881 | ||
<I/σ(I)> | 13.9 | 10.7 | 1.6 |
Completeness [%] | 99.8 | 99.9 | 98.6 |
Redundancy | 7.2 | 6.5 | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 6.5 | 277 | 50mM Mes, 1.4M ammonium sulphate |