8DU9

Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3,4-dihydroisoquinolin-2(1H)-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	2021-02-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	102.248, 58.079, 87.570
Unit cell angles	90.00, 103.00, 90.00

Refinement procedure

Resolution	49.810 - 2.500
R-factor	0.2124
Rwork	0.210
R-free	0.25780
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	2.540
High resolution limit [Å]	2.500	2.500
Rpim	0.091
Number of reflections	17470	876
<I/σ(I)>	5917
Completeness [%]	97.9
Redundancy	3.6
CC(1/2)	0.992	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG 3,350, MgCl2, pH 7.5