8DUI
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(dimethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-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 | 2021-02-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 102.972, 57.490, 87.569 |
| Unit cell angles | 90.00, 103.77, 90.00 |
Refinement procedure
| Resolution | 45.420 - 2.040 |
| R-factor | 0.1903 |
| Rwork | 0.188 |
| R-free | 0.22640 |
| 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 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rpim | 0.060 | |
| Number of reflections | 37736 | 1576 |
| <I/σ(I)> | 4493 | |
| Completeness [%] | 97.4 | |
| Redundancy | 3.3 | |
| CC(1/2) | 0.991 | 0.502 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG 8,000, MgCl2, HEPES pH 8.0 |
