5TLY

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 3,4-bis(2-fluoro-4-hydroxyphenyl)thiophene 1,1-dioxide

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	2013-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	55.800, 82.910, 58.730
Unit cell angles	90.00, 110.88, 90.00

Refinement procedure

Resolution	47.096 - 2.143
R-factor	0.1925
Rwork	0.190
R-free	0.22120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	0.672
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	2.190
High resolution limit [Å]	2.143	5.830	2.150
Rmerge	0.056	0.038	0.604
Number of reflections	26951
<I/σ(I)>	6.4
Completeness [%]	98.1	98.5	86.1
Redundancy	6.7	6.6	5.4

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