8DU8
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-((1-propylazetidin-3-yl)oxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-yl)(phenyl)methanone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-02-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 102.664, 57.675, 87.434 |
Unit cell angles | 90.00, 103.20, 90.00 |
Refinement procedure
Resolution | 29.130 - 1.470 |
R-factor | 0.1697 |
Rwork | 0.169 |
R-free | 0.19410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ufx |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.500 |
High resolution limit [Å] | 1.470 | 1.470 |
Rpim | 0.016 | |
Number of reflections | 830208 | 3668 |
<I/σ(I)> | 0.037 | |
Completeness [%] | 98.3 | |
Redundancy | 3.7 | |
CC(1/2) | 0.998 | 0.920 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG 3,350, MgCl2, HEPES pH 7.5 |