5TMS

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Cyclofenil-ASC derivative, ethyl (E)-3-(4-(bicyclo[3.3.1]nonan-9-ylidene(4-hydroxyphenyl)methyl)phenyl)acrylate

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	2013-07-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	54.646, 81.853, 58.421
Unit cell angles	90.00, 110.81, 90.00

Refinement procedure

Resolution	40.386 - 2.240
R-factor	0.2009
Rwork	0.197
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.437
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.300
High resolution limit [Å]	2.240	6.130	2.260
Rmerge	0.091	0.049	0.769
Number of reflections	22571
<I/σ(I)>	4.7
Completeness [%]	98.9	97.9	99.8
Redundancy	6.8	6.7	6.2

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