5EIT

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the imidazopyridine derivative 2-(4-hydroxyphenyl)-3-(trifluoromethyl)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	55.708, 82.309, 58.437
Unit cell angles	90.00, 111.03, 90.00

Refinement procedure

Resolution	45.467 - 2.680
R-factor	0.1881
Rwork	0.182
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.564
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	2.730
High resolution limit [Å]	2.680	7.270	2.680
Rmerge	0.075	0.036	0.295
Total number of observations	53298
Number of reflections	14047
<I/σ(I)>	11		5.93
Completeness [%]	100.0	99.9	100
Redundancy	3.8	3.6	3.8

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