3L1B
Complex Structure of FXR Ligand-binding domain with a tetrahydroazepinoindole compound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-05-14 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 33.845, 55.365, 118.569 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.168 - 1.900 |
| R-factor | 0.2471 |
| Rwork | 0.246 |
| R-free | 0.27050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in-house FXR ligand-binding domain structure |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.908 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.038 | 0.435 |
| Number of reflections | 17343 | |
| <I/σ(I)> | 2.1 | |
| Completeness [%] | 93.9 | 87.9 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.1mM Hepes, 27%PEG3350, 400mM MgCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
