9N06
Crystal structure of Melanotaenia fluviatilis estrogen receptor alpha ligand binding domain complexed with Bisphenol A
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 | 2023-07-26 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 111.569, 111.569, 99.255 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.520 - 1.900 |
| R-factor | 0.198 |
| Rwork | 0.165 |
| R-free | 0.19660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.160 |
| 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] | 36.520 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.103 | 3.767 |
| Rmeas | 0.106 | 3.857 |
| Rpim | 0.023 | 0.823 |
| Total number of observations | 1173459 | 76874 |
| Number of reflections | 56543 | 3615 |
| <I/σ(I)> | 24.2 | 1.2 |
| Completeness [%] | 100.0 | |
| Redundancy | 20.8 | 21.3 |
| CC(1/2) | 1.000 | 0.532 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | 4% v/v tacsimate pH 5, 12% PEG3350 |
