5TMW

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS derivative, 4-acetamidophenyl (1S,2R,4S)-5,6-bis(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	2014-01-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	56.152, 79.188, 58.485
Unit cell angles	90.00, 110.03, 90.00

Refinement procedure

Resolution	45.144 - 2.286
R-factor	0.1945
Rwork	0.189
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.510
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]	50.000	50.000	2.330
High resolution limit [Å]	2.286	6.210	2.290
Rmerge	0.076	0.045	0.387
Number of reflections	21013
<I/σ(I)>	4.9
Completeness [%]	96.2	93.5	97.8
Redundancy	3.5	3.5	3.5
CC(1/2)		0.996	0.869

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