5ZWF
Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having a enone with a beta methyl group via conjugate addition reaction
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
Synchrotron site | Photon Factory |
Beamline | AR-NW12A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-05-28 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.00 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 153.560, 41.730, 42.020 |
Unit cell angles | 90.00, 96.22, 90.00 |
Refinement procedure
Resolution | 35.000 - 2.100 |
R-factor | 0.23455 |
Rwork | 0.234 |
R-free | 0.25021 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.329 |
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] | 40.250 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 12943 | |
<I/σ(I)> | 8.7 | |
Completeness [%] | 82.8 | |
Redundancy | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | MOPS-Na, Na-Formate, PEG 4000, Ethyleneglycol |