5ZWE
Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having a vinyl ketone group via conjugate addition reaction
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-11-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 153.530, 42.440, 41.870 |
| Unit cell angles | 90.00, 95.98, 90.00 |
Refinement procedure
| Resolution | 41.640 - 2.720 |
| R-factor | 0.22839 |
| Rwork | 0.226 |
| R-free | 0.25190 |
| RMSD bond length | 0.027 |
| RMSD bond angle | 1.221 |
| 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] | 41.640 | 2.860 |
| High resolution limit [Å] | 2.720 | 2.720 |
| Number of reflections | 7161 | |
| <I/σ(I)> | 88.8 | |
| Completeness [%] | 94.7 | |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | MOPS-Na, Na-Formate, PEG 4000, Ethyleneglycol |
