5LGA
Structural analysis and biological activities of BXL0124, a Gemini analog of Vitamin D
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-09-05 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97652 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 65.860, 65.860, 263.830 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.800 - 2.500 |
| R-factor | 0.2011 |
| Rwork | 0.199 |
| R-free | 0.24150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2hc4 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.050 | 0.230 |
| Number of reflections | 12707 | |
| <I/σ(I)> | 5.1 | |
| Completeness [%] | 95.3 | |
| Redundancy | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 297 | 50 mM BisTris pH 6.5, 1.6 M lithium sulfate and 50 mM magnesium sulfate |
