7XWR
Human Estrogen Receptor beta Ligand-binding Domain in Complex with (S)-2-(2-chloro-4-hydroxyphenyl)-3-(4-hydroxyphenyl)propanenitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site | Photon Factory |
Beamline | BL-17A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-03-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.436, 89.226, 101.532 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.633 - 2.164 |
Rwork | 0.261 |
R-free | 0.31780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2giu |
RMSD bond length | 0.009 |
RMSD bond angle | 1.555 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.633 | 2.230 |
High resolution limit [Å] | 2.160 | 2.160 |
Rmerge | 0.451 | 2.186 |
Rmeas | 0.537 | 2.664 |
Rpim | 0.288 | 1.499 |
Number of reflections | 25917 | 2196 |
<I/σ(I)> | 4.4 | |
Completeness [%] | 99.3 | |
Redundancy | 5.9 | 5.7 |
CC(1/2) | 0.937 | 0.623 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 16-20% PEG3350, 100 mM BisTris pH6.5, 200 mM Magnesium Acetate |