3L03

Crystal Structure of human Estrogen Receptor alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II peptide and Estetrol (Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	56.027, 84.203, 58.762
Unit cell angles	90.00, 109.08, 90.00

Refinement procedure

Resolution	32.954 - 1.896
R-factor	0.1781
Rwork	0.176
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zky
RMSD bond length	0.013
RMSD bond angle	1.438
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	Auto-Rickshaw
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.896	1.896
Rmerge	0.048	0.516
Number of reflections	40149
<I/σ(I)>	39.365	2.5
Completeness [%]	98.1
Redundancy	4.7	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	15% (v/v) ethanol, HEPES pH 7.5, MgCl2 , VAPOR DIFFUSION, SITTING DROP, temperature 289K