5DL4

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a phenylamino-substituted, methyl, triaryl-ethylene derivative 4,4'-{2-[3-(phenylamino)phenyl]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	2013-04-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	56.410, 82.046, 58.377
Unit cell angles	90.00, 110.88, 90.00

Refinement procedure

Resolution	45.422 - 2.100
R-factor	0.1862
Rwork	0.184
R-free	0.21400
RMSD bond length	0.002
RMSD bond angle	0.543
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	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.075	0.037	0.553
Total number of observations	195256
Number of reflections	28787
<I/σ(I)>	5.4
Completeness [%]	98.8	97.2	99.1
Redundancy	6.8	6.8	6.3

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