5DRJ

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 3-methyl 2,5-diarylthiophene-core ligand 4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol)

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	2012-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	55.950, 82.510, 58.510
Unit cell angles	90.00, 110.61, 90.00

Refinement procedure

Resolution	47.006 - 2.070
R-factor	0.1873
Rwork	0.185
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.003
RMSD bond angle	0.678
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	2.110
High resolution limit [Å]	2.070	5.620	2.070
Rmerge	0.073	0.051	0.800
Total number of observations	204410
Number of reflections	30246
<I/σ(I)>	6.1
Completeness [%]	98.0	97	97.9
Redundancy	6.8	6.8	6.2

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