5DK9

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a phenylamino-substituted ethyl triaryl-ethylene derivative 4,4'-{2-[3-(phenylamino)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	2013-01-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.490, 81.920, 58.280
Unit cell angles	90.00, 111.07, 90.00

Refinement procedure

Resolution	46.380 - 2.280
R-factor	0.2061
Rwork	0.204
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.003
RMSD bond angle	0.767
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	2.320
High resolution limit [Å]	2.280	6.190	2.280
Rmerge	0.101	0.064	0.788
Total number of observations	143027
Number of reflections	21608
<I/σ(I)>	6.3
Completeness [%]	97.8	95.5	99.1
Redundancy	6.6	6.2	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