5DKS

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 2-naphthylamino-substituted, ethyl, triaryl-ethylene derivative 4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-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	2013-04-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.540, 82.750, 58.150
Unit cell angles	90.00, 110.83, 90.00

Refinement procedure

Resolution	46.290 - 2.600
R-factor	0.2182
Rwork	0.213
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b1v
RMSD bond length	0.003
RMSD bond angle	0.634
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	0.110	0.076	0.539
Total number of observations	100505
Number of reflections	14857
<I/σ(I)>	5.1
Completeness [%]	98.6	98.3	99.3
Redundancy	6.8	6.5	6.7

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