9N03
Crystal structure of Melanotaenia fluviatilis estrogen receptor alpha ligand binding domain complexed with Bisphenol AF
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-08-17 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 111.163, 111.163, 99.505 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.070 - 1.800 |
| R-factor | 0.187 |
| Rwork | 0.185 |
| R-free | 0.21840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.553 |
| 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] | 37.070 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.290 | 3.294 |
| Rmeas | 0.298 | 3.377 |
| Rpim | 0.066 | 0.740 |
| Total number of observations | 1338686 | 79393 |
| Number of reflections | 66090 | 3892 |
| <I/σ(I)> | 15.9 | 2 |
| Completeness [%] | 100.0 | |
| Redundancy | 20.3 | 20.4 |
| CC(1/2) | 0.999 | 0.664 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | 0.1 M sodium malonate pH 4, 12% PEG 3350 |
