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 |