8DU6

Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-((1-ethylazetidin-3-yl)oxy)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	2021-02-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	102.280, 58.370, 87.657
Unit cell angles	90.00, 103.12, 90.00

Refinement procedure

Resolution	49.810 - 2.100
R-factor	0.192
Rwork	0.190
R-free	0.23900
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	2.140
High resolution limit [Å]	2.100	2.100
Rpim	0.087
Number of reflections	28464	1253
<I/σ(I)>	0.048
Completeness [%]	95.6
Redundancy	3.3
CC(1/2)	0.985	0.558

Crystallization Conditions

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