5ZWH
Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having an ene-ynone group via conjugate addition reaction
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
Synchrotron site | Photon Factory |
Beamline | AR-NE3A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-06-11 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.00 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 154.300, 42.520, 41.960 |
Unit cell angles | 90.00, 95.72, 90.00 |
Refinement procedure
Resolution | 32.700 - 2.380 |
R-factor | 0.23689 |
Rwork | 0.235 |
R-free | 0.27889 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.616 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.700 | 2.470 |
High resolution limit [Å] | 2.380 | 2.380 |
Number of reflections | 10580 | |
<I/σ(I)> | 8.7 | |
Completeness [%] | 96.2 | |
Redundancy | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | MOPS-Na, Na-Formate, PEG 4000, Ethyleneglycol |