5DYB

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)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	2012-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.154, 81.044, 58.100
Unit cell angles	90.00, 110.16, 90.00

Refinement procedure

Resolution	45.248 - 2.270
R-factor	0.1837
Rwork	0.178
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b1v
RMSD bond length	0.004
RMSD bond angle	0.811
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	2.310
High resolution limit [Å]	2.270	6.160	2.270
Rmerge	0.121	0.063	0.907
Total number of observations	146877
Number of reflections	21482
<I/σ(I)>	5.1
Completeness [%]	97.1	92.1	98
Redundancy	6.8	6.6	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