5EI1

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the imidazopyridine derivative 2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol

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	2011-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.737, 82.484, 58.308
Unit cell angles	90.00, 110.80, 90.00

Refinement procedure

Resolution	46.431 - 2.400
R-factor	0.1833
Rwork	0.178
R-free	0.22780
RMSD bond length	0.003
RMSD bond angle	0.581
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.059	0.028	0.315
Total number of observations	72048
Number of reflections	19016
<I/σ(I)>	10.8
Completeness [%]	99.1	99.7	97.6
Redundancy	3.8	3.7	3.7

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