5WZX
Structural basis for a pentacyclic oleanane-type triterpenoid as a ligand of FXR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2013-10-06 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0050 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 74.561, 86.075, 177.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.650 - 2.950 |
| R-factor | 0.2108 |
| Rwork | 0.208 |
| R-free | 0.26250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dct |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.839 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 88.650 |
| High resolution limit [Å] | 2.950 |
| Number of reflections | 10710 |
| <I/σ(I)> | 1.52 |
| Completeness [%] | 86.5 |
| Redundancy | 7.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.1 M HEPES, 10% w/v Polyethylene glycol 6000, 5% v/v (+/-)-2-Methyl-2,4-pentanediol |
