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 |
