5TN9

Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-5-(4-hydroxyphenyl)-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

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	2012-07-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	53.430, 58.560, 93.770
Unit cell angles	80.27, 75.04, 62.84

Refinement procedure

Resolution	46.292 - 2.253
R-factor	0.2083
Rwork	0.207
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.564
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1690)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.300
High resolution limit [Å]	2.253	6.130	2.260
Rmerge	0.070	0.038	0.352
Number of reflections	42008
<I/σ(I)>	5.2
Completeness [%]	91.2	89.4	93.1
Redundancy	3.8	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K