5DU5

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 3,4-diarylthiophene dioxide core ligand

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	2013-07-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	55.482, 82.712, 58.942
Unit cell angles	90.00, 110.75, 90.00

Refinement procedure

Resolution	46.991 - 2.195
R-factor	0.203
Rwork	0.199
R-free	0.24970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b1v
RMSD bond length	0.003
RMSD bond angle	0.593
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1690)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.991	2.280
High resolution limit [Å]	2.195	2.195
Rmerge	0.080	0.490
<I/σ(I)>	27.8	1.6
Completeness [%]	83.0
Redundancy	6.8	6

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