5DXK

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]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	2013-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.637, 82.538, 58.636
Unit cell angles	90.00, 111.05, 90.00

Refinement procedure

Resolution	46.570 - 2.226
R-factor	0.186
Rwork	0.182
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.750
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	0.094	0.059	0.550
Rmeas	0.102	0.064	0.594
Rpim	0.038	0.024	0.222
Total number of observations	161268
Number of reflections	23460
<I/σ(I)>	4.9
Completeness [%]	98.3	96.3	98.5
Redundancy	6.9	6.8	6.7
CC(1/2)		0.997	0.905

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