5DLR

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a triaryl-ethylene compound 4,4'-(2-phenylethene-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	2011-03-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.824, 81.803, 58.351
Unit cell angles	90.00, 110.58, 90.00

Refinement procedure

Resolution	40.376 - 2.260
R-factor	0.1861
Rwork	0.182
R-free	0.23200
RMSD bond length	0.003
RMSD bond angle	0.766
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	2.300
High resolution limit [Å]	2.260	6.130	2.260
Rmerge	0.078	0.058	0.436
Total number of observations	85666
Number of reflections	22661
<I/σ(I)>	11.9
Completeness [%]	100.0	99.4	100
Redundancy	3.8	3.6	3.8

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