7XWQ

Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R)-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	52.002, 88.944, 101.094
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.240 - 1.890
R-factor	0.1991
Rwork	0.197
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2giu
RMSD bond length	0.010
RMSD bond angle	1.563
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.240	1.930
High resolution limit [Å]	1.890	1.890
Number of reflections	35187	819
<I/σ(I)>	28.9
Completeness [%]	92.0
Redundancy	5.7
CC(1/2)	0.999	0.558

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