5T92
ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methy l-1,2,3,4- tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-12-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 105.220, 53.890, 97.110 |
| Unit cell angles | 90.00, 114.11, 90.00 |
Refinement procedure
| Resolution | 52.060 - 2.220 |
| R-factor | 0.242 |
| Rwork | 0.240 |
| R-free | 0.28170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INTERNAL |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.060 | 2.340 |
| High resolution limit [Å] | 2.220 | 2.220 |
| Rmerge | 0.069 | 0.446 |
| Number of reflections | 24566 | |
| <I/σ(I)> | 15.2 | 3.5 |
| Completeness [%] | 98.4 | 94.1 |
| Redundancy | 6.1 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.2 M Magnesium Chloride hexahydrate, 0.1 M Tris-HCl pH 8.5, 21% PEG 3350 |
