5DZ1

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(4-ethylcyclohexylidene)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	2014-04-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.316, 80.973, 58.223
Unit cell angles	90.00, 110.56, 90.00

Refinement procedure

Resolution	46.137 - 2.200
R-factor	0.191
Rwork	0.187
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b1v
RMSD bond length	0.003
RMSD bond angle	0.690
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	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.129	0.090	0.566
Rmeas	0.140	0.098	0.616
Rpim	0.054	0.039	0.240
Total number of observations	160108
Number of reflections	23996
<I/σ(I)>	4.9
Completeness [%]	99.6	99.2	99.7
Redundancy	6.7	6.2	6.5
CC(1/2)		0.994	0.861

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