5EGV

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex the 3,4-diaryl-furan derivative 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol

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	2012-07-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	55.510, 81.990, 58.620
Unit cell angles	90.00, 110.60, 90.00

Refinement procedure

Resolution	46.845 - 2.863
R-factor	0.225
Rwork	0.219
R-free	0.27640
RMSD bond length	0.002
RMSD bond angle	0.527
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	2.910
High resolution limit [Å]	2.860	7.750	2.860
Rmerge	0.170	0.093	0.748
Total number of observations	72627
Number of reflections	11331
<I/σ(I)>	4.4
Completeness [%]	98.8	98.3	99.8
Redundancy	6.4	6.1	6.6

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