5NKY
Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-05-28 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 66.191, 66.191, 261.698 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.616 - 2.096 |
| R-factor | 0.2272 |
| Rwork | 0.226 |
| R-free | 0.24630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2hc4 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.993 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (dev_1980) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.140 |
| High resolution limit [Å] | 2.096 | 2.096 |
| Number of reflections | 17559 | |
| <I/σ(I)> | 27 | |
| Completeness [%] | 84.0 | 31 |
| Redundancy | 15.3 | 8.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 290 | 0.1 M BTP pH 7.0, 3 M NaOAc |
