8DV7
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(1-propylpyrrolidin-3-yl)ethyl)phenyl)-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 | 2020-09-20 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 102.289, 57.782, 87.414 |
Unit cell angles | 90.00, 103.01, 90.00 |
Refinement procedure
Resolution | 41.130 - 1.590 |
R-factor | 0.1686 |
Rwork | 0.167 |
R-free | 0.20790 |
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 | 1.620 |
High resolution limit [Å] | 1.590 | 1.590 |
Number of reflections | 63596 | 2306 |
<I/σ(I)> | 5251 | |
Completeness [%] | 95.1 | |
Redundancy | 3.6 | |
CC(1/2) | 0.999 | 0.523 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG 3,350, MgCl2, HEPES pH 8.0 |