5TLX

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 3,4-bis(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	54.270, 81.950, 58.590
Unit cell angles	90.00, 110.89, 90.00

Refinement procedure

Resolution	46.335 - 2.103
R-factor	0.1975
Rwork	0.195
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	0.988
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	2.150
High resolution limit [Å]	2.103	5.720	2.110
Rmerge	0.093	0.067	0.654
Number of reflections	27454
<I/σ(I)>	6
Completeness [%]	98.4	96.2	98
Redundancy	6.6	6.5	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