5DKG

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a t-butyl-substituted, methyl, triaryl-ethylene derivative 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	56.339, 82.080, 58.622
Unit cell angles	90.00, 110.83, 90.00

Refinement procedure

Resolution	45.570 - 2.150
R-factor	0.1963
Rwork	0.194
R-free	0.23250
RMSD bond length	0.003
RMSD bond angle	0.683
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.060	0.030	0.616
Total number of observations	184540
Number of reflections	26939
<I/σ(I)>	5.7
Completeness [%]	98.7	98.2	94.2
Redundancy	6.9	6.7	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	294	15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris