5DUG

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Sulfoxide-bridged Oxabicyclic Heptene Sulfonate (SOBHS)-2 analog phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide

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	2011-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.140, 82.146, 58.354
Unit cell angles	90.00, 110.87, 90.00

Refinement procedure

Resolution	46.185 - 2.252
R-factor	0.1929
Rwork	0.189
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.004
RMSD bond angle	1.282
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.310
High resolution limit [Å]	2.252	6.160	2.270
Rmerge	0.072	0.046	0.327
Total number of observations	85500
Number of reflections	22491
<I/σ(I)>	10.7
Completeness [%]	99.9	99.7	99.8
Redundancy	3.8	3.6	3.8

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