1OT7
Structural Basis for 3-deoxy-CDCA Binding and Activation of FXR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4A |
| Synchrotron site | NSLS |
| Beamline | X4A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-10-25 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0670 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 99.536, 107.129, 69.203 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.000 * - 2.900 |
| R-factor | 0.2331 |
| Rwork | 0.233 |
| R-free | 0.29000 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | RAR LBD |
| RMSD bond length | 0.011 * |
| RMSD bond angle | 1.900 * |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.000 * | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.071 * | 0.458 * |
| Total number of observations | 99535 * | |
| Number of reflections | 12668 * | |
| <I/σ(I)> | 14.41 | 2 |
| Completeness [%] | 98.9 * | 99.6 * |
| Redundancy | 4.7 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 * | 282 | PEG 8000, Ethylene glycol, PIPES, Ammonium Sulfate, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 282K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | 400 (mM) | ||
| 2 | 1 | drop | imidazole | 10 (mM) | |
| 3 | 1 | drop | glycerol | 10 (%) | |
| 4 | 1 | drop | Tris | 20 (mM) | pH8.0 |
| 5 | 1 | drop | protein | 4-5 (mg/ml) | |
| 6 | 1 | reservoir | ethylene gylcol | ||
| 7 | 1 | reservoir | PIPES | 0.1 (M) | pH6.4 |
