5TMR

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Cyclofenil-ASC derivative, ethyl (E)-3-(4-(cyclohexylidene(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	54.866, 82.287, 58.662
Unit cell angles	90.00, 110.72, 90.00

Refinement procedure

Resolution	46.595 - 2.296
R-factor	0.1969
Rwork	0.193
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.413
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	2.340
High resolution limit [Å]	2.296	6.240	2.300
Rmerge	0.105	0.062	0.692
Number of reflections	21468
<I/σ(I)>	4.3
Completeness [%]	98.6	97.3	99
Redundancy	6.8	6.7	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