9N24
Crystal structure of Melanotaenia fluviatilis estrogen receptor alpha ligand binding domain complexed with Bisphenol B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-27 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 112.316, 112.316, 99.234 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.180 - 2.300 |
| R-factor | 0.2196 |
| Rwork | 0.218 |
| R-free | 0.26060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.048 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.180 | 2.390 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.157 | 3.266 |
| Rmeas | 0.161 | 3.346 |
| Rpim | 0.035 | 0.726 |
| Total number of observations | 667923 | 70780 |
| Number of reflections | 32535 | 3353 |
| <I/σ(I)> | 18.9 | 1.2 |
| Completeness [%] | 100.0 | |
| Redundancy | 20.5 | 21.1 |
| CC(1/2) | 1.000 | 0.631 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | 0.2 M sodium malonate pH 4, 20% PEG 3350 |
