5DKE

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 3-naphthyl-substituted, methyl, cis-diaryl-ethylene compound 4,4'-[2-(naphthalen-2-yl)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	52.758, 77.301, 57.528
Unit cell angles	90.00, 109.79, 90.00

Refinement procedure

Resolution	44.943 - 2.600
R-factor	0.22
Rwork	0.215
R-free	0.26270
RMSD bond length	0.002
RMSD bond angle	0.591
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	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.156	0.076	0.898
Total number of observations	79462
Number of reflections	13294
<I/σ(I)>	4.2
Completeness [%]	98.0	96.5	99.6
Redundancy	6	5.6	5.9

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