9BQE
Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with (6'-hydroxy-1'-(4-(2-(1-propylpyrrolidin-3-yl)ethoxy)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 | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2024-03-15 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.99 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 103.177, 56.944, 87.716 |
Unit cell angles | 90.00, 104.53, 90.00 |
Refinement procedure
Resolution | 40.600 - 1.980 |
R-factor | 0.2199 |
Rwork | 0.217 |
R-free | 0.26650 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.077 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.920 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.068 | |
Number of reflections | 37473 | 2040 |
<I/σ(I)> | 454 | |
Completeness [%] | 99.0 | |
Redundancy | 3.7 | |
CC(1/2) | 0.996 | 0.880 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG 3,350, MgCl2 |