5TM6

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, 6-(4-((1R,4S,6R)-6-((4-bromophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)hexanoic 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	2014-04-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	54.529, 81.603, 58.251
Unit cell angles	90.00, 110.97, 90.00

Refinement procedure

Resolution	46.360 - 2.542
R-factor	0.194
Rwork	0.189
R-free	0.24480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.456
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]	46.360	50.000	2.570
High resolution limit [Å]	2.530	6.860	2.530
Rmerge	0.107	0.049	0.667
Rmeas	0.115
Rpim	0.043
Total number of observations	105230
Number of reflections	15364
<I/σ(I)>	4
Completeness [%]	97.6	94	97.6
Redundancy	6.8	6.9	6.5
CC(1/2)		0.998	0.914

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