8DUG

Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-((S)-3-methylpyrrolidin-1-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	C 1 2 1
Unit cell lengths	103.133, 57.224, 87.687
Unit cell angles	90.00, 103.89, 90.00

Refinement procedure

Resolution	45.320 - 2.200
R-factor	0.1938
Rwork	0.191
R-free	0.25020
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	2.250
High resolution limit [Å]	2.200	2.200
Rpim	0.090
Number of reflections	25439	1203
<I/σ(I)>	459
Completeness [%]	99.8
Redundancy	3.6
CC(1/2)	0.980	0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG 3,350, MgCl2, HEPES pH 6.0