8DUD

Estrogen Receptor Alpha Ligand Binding Domain 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	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2021-02-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 65 2 2
Unit cell lengths	58.775, 58.775, 276.784
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.770 - 1.810
R-factor	0.2142
Rwork	0.212
R-free	0.25510
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	1.830
High resolution limit [Å]	1.800	1.800
Rpim	0.026
Number of reflections	25250	1148
<I/σ(I)>	2990
Completeness [%]	92.0
Redundancy	14.9
CC(1/2)	0.998	0.524

Crystallization Conditions

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