5AVL
Crystal structure of LXRalpha in complex with tert-butyl benzoate analog, compound 32b
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-04-02 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 124.909, 124.909, 91.920 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.800 |
| R-factor | 0.1975 |
| Rwork | 0.192 |
| R-free | 0.24270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5avi |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.808 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 40.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 6.030 | 2.800 |
| Rmerge | 0.081 | 0.038 | 0.295 |
| Total number of observations | 63958 | ||
| Number of reflections | 9195 | ||
| <I/σ(I)> | 14.5 | ||
| Completeness [%] | 98.8 | 94.4 | 99.9 |
| Redundancy | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | PEG2000MME, ammonium sulfate, Tris-HCl |
