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 |
