3UUA
Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-AF
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-23 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.87260 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.700, 81.950, 58.880 |
| Unit cell angles | 90.00, 110.74, 90.00 |
Refinement procedure
| Resolution | 46.600 - 2.050 |
| R-factor | 0.1918 |
| Rwork | 0.190 |
| R-free | 0.23130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l03 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.762 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.600 | 2.170 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Number of reflections | 30405 | |
| <I/σ(I)> | 15.11 | 2.68 |
| Completeness [%] | 99.5 | 99.5 |
| Redundancy | 3.6 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.75 | 291 | 300 mM NaCl, 100 mM Hepes pH 7.75, 32% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
