5TNB

Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-6-(4-(2-(dimethylamino)ethoxy)phenyl)-5-(4-hydroxyphenyl)-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	53.549, 58.627, 94.304
Unit cell angles	86.50, 75.02, 62.83

Refinement procedure

Resolution	46.637 - 2.080
R-factor	0.1887
Rwork	0.188
R-free	0.21780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.588
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	2.120
High resolution limit [Å]	2.080	5.640	2.080
Rmerge	0.076	0.034	0.358
Total number of observations	203042
Number of reflections	53505
<I/σ(I)>	6.6
Completeness [%]	90.5	90.1	88.8
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