3P89
FXR bound to a quinolinecarboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2010-06-05 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | .97 |
| Spacegroup name | F 2 3 |
| Unit cell lengths | 159.911, 159.911, 159.911 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.220 - 2.300 |
| R-factor | 0.2276 |
| Rwork | 0.225 |
| R-free | 0.25470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.893 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
| Rmerge | 0.058 | 0.036 | 0.489 |
| Number of reflections | 15143 | ||
| <I/σ(I)> | 13.4 | ||
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 11.3 | 10.7 | 11.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | peg3350 20%, .2 M Li2SO4, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
