3P88
FXR bound to isoquinolinecarboxylic 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 | 2005-06-05 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | .97 |
| Spacegroup name | F 2 3 |
| Unit cell lengths | 158.537, 158.537, 158.537 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.780 - 2.950 |
| R-factor | 0.2413 |
| Rwork | 0.237 |
| R-free | 0.28890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.832 |
| 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 | 3.000 |
| High resolution limit [Å] | 2.900 | 6.240 | 2.900 |
| Rmerge | 0.067 | 0.032 | 0.484 |
| Number of reflections | 7449 | ||
| <I/σ(I)> | 12.4 | ||
| Completeness [%] | 99.8 | 99.9 | 98.1 |
| Redundancy | 10.5 | 10.5 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | peg3350 22%, Hepes, 0.2 M Li2SO4, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
