5TLV

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-(thiophene-2,3-diyl)bis(3-fluorophenol)

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	2013-02-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	56.060, 82.720, 58.770
Unit cell angles	90.00, 110.81, 90.00

Refinement procedure

Resolution	47.209 - 2.323
R-factor	0.1853
Rwork	0.183
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.634
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	2.360
High resolution limit [Å]	2.320	6.290	2.320
Rmerge	0.093	0.050	0.554
Total number of observations	140743
Number of reflections	21304
<I/σ(I)>	5.4
Completeness [%]	98.0	97.9	92.5
Redundancy	6.6	6.7	5.6

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