3AFR
Crystal Structure of VDR-LBD/22S-Butyl-1a,24R-dihydroxyvitamin D3 complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-6A |
Synchrotron site | Photon Factory |
Beamline | BL-6A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-02-25 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.978 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 153.448, 43.394, 41.992 |
Unit cell angles | 90.00, 95.34, 90.00 |
Refinement procedure
Resolution | 41.740 - 2.000 |
Rwork | 0.216 |
R-free | 0.26400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1rk3 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.200 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.064 | 0.211 |
Number of reflections | 18614 | |
<I/σ(I)> | 36.97 | |
Completeness [%] | 97.5 | 88.9 |
Redundancy | 3.6 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | MOPS-Na, Na-Formate, PEG 4000, Ethyleneglycol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |