8DVB
Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-((1-butylpyrrolidin-3-yl)methoxy)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 | 2021-06-15 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 103.096, 56.335, 87.348 |
Unit cell angles | 90.00, 103.25, 90.00 |
Refinement procedure
Resolution | 49.120 - 2.190 |
R-factor | 0.1945 |
Rwork | 0.192 |
R-free | 0.24210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ufx |
RMSD bond length | 0.004 |
RMSD bond angle | 0.831 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | HKL-3000 |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.300 |
High resolution limit [Å] | 2.190 | 2.190 |
Number of reflections | 19241 | 5012 |
<I/σ(I)> | 25260 | |
Completeness [%] | 99.0 | |
Redundancy | 3.7 | |
CC(1/2) | 0.990 | 0.520 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG 3,350, MgCl2, HEPES pH 7.5 |