5TM9

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC Analog, (E)-3-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)acrylic acid

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	2013-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	58.879, 81.985, 61.799
Unit cell angles	90.00, 116.17, 90.00

Refinement procedure

Resolution	45.939 - 2.500
R-factor	0.2
Rwork	0.196
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.964
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.939	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.084	0.039	0.593
Rmeas	0.090
Rpim	0.034
Total number of observations	124048
Number of reflections	18016
<I/σ(I)>	4.4
Completeness [%]	98.3	96.6	99.8
Redundancy	6.9	6.8	6.9
CC(1/2)		0.999	0.864

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