9BU1
Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with (6'-hydroxy-1'-(4-((1-propylazetidin-3-yl)methoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
This is a non-PDB format compatible entry.
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 EIGER2 X 9M |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 102.749, 57.984, 87.621 |
Unit cell angles | 90.00, 103.95, 90.00 |
Refinement procedure
Resolution | 37.060 - 1.750 |
R-factor | 0.1955 |
Rwork | 0.194 |
R-free | 0.22620 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.399 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.780 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.033 | |
Number of reflections | 50328 | 2502 |
<I/σ(I)> | 9680 | |
Completeness [%] | 99.2 | |
Redundancy | 3.7 | |
CC(1/2) | 0.998 | 0.640 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG 3350, MgCl2 |