7XWR

Human Estrogen Receptor beta Ligand-binding Domain in Complex with (S)-2-(2-chloro-4-hydroxyphenyl)-3-(4-hydroxyphenyl)propanenitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	52.436, 89.226, 101.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.633 - 2.164
Rwork	0.261
R-free	0.31780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2giu
RMSD bond length	0.009
RMSD bond angle	1.555
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.633	2.230
High resolution limit [Å]	2.160	2.160
Rmerge	0.451	2.186
Rmeas	0.537	2.664
Rpim	0.288	1.499
Number of reflections	25917	2196
<I/σ(I)>	4.4
Completeness [%]	99.3
Redundancy	5.9	5.7
CC(1/2)	0.937	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	16-20% PEG3350, 100 mM BisTris pH6.5, 200 mM Magnesium Acetate