5TM2

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,5-bis(2-chloro-4-hydroxyphenyl)thiophene 1-oxide

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	2013-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	54.970, 82.170, 58.790
Unit cell angles	90.00, 110.92, 90.00

Refinement procedure

Resolution	46.745 - 2.603
R-factor	0.2099
Rwork	0.206
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.028
RMSD bond angle	0.984
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	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.120	0.080	0.603
Rmeas	0.130
Rpim	0.050
Total number of observations	101038
Number of reflections	14901
<I/σ(I)>	4.9
Completeness [%]	98.4	97.2	99.2
Redundancy	6.8	6.3	6.9
CC(1/2)		0.996	0.931

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