5E14

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3R)-3-phenylcyclohexylidene]methanediyl}diphenol

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	2013-04-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	55.090, 81.849, 58.463
Unit cell angles	90.00, 110.98, 90.00

Refinement procedure

Resolution	46.701 - 2.220
R-factor	0.2096
Rwork	0.206
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b1v
RMSD bond length	0.003
RMSD bond angle	0.766
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	2.260
High resolution limit [Å]	2.220	6.020	2.220
Rmerge	0.110	0.069	0.563
Total number of observations	155419
Number of reflections	23749
<I/σ(I)>	6.2
Completeness [%]	98.6	97.5	99.7
Redundancy	6.5	6.4	6.3

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