3WWR
Crystal structure of the human vitamin D receptor ligand binding domain complexed with 1-((((1S,2R,6R,Z)-2,6-dihydroxy-4-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-3-methylenecyclohexyl)oxy)methyl)cyclopropanecarbonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL41XU |
Synchrotron site | SPring-8 |
Beamline | BL41XU |
Detector technology | CCD |
Collection date | 2008-10-23 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.167, 51.826, 132.384 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.750 - 3.180 |
R-factor | 0.2488 |
Rwork | 0.247 |
R-free | 0.29060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1db1 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.556 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | |
High resolution limit [Å] | 3.150 | 3.150 |
Number of reflections | 5645 | |
<I/σ(I)> | 3.26 | |
Completeness [%] | 99.6 | 98.8 |
Redundancy | 2.32 | 2.32 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 293 | 0.1M MES, pH6.5, 1.2-1.6M ammonium sulfate, VAPOR DIFFUSION, temperature 293K |