5NMA
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 | 2014-05-29 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 66.175, 66.175, 262.859 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.825 - 2.800 |
| R-factor | 0.2109 |
| Rwork | 0.208 |
| R-free | 0.27240 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.067 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.000 | 2.090 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Number of reflections | 16429 | |
| <I/σ(I)> | 17.4 | |
| Completeness [%] | 72.7 | 21.6 |
| Redundancy | 10.7 | 6.4 |
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 |
