3HM1

Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	77
Detector technology	CCD
Collection date	2009-02-27
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	56.267, 82.666, 58.989
Unit cell angles	90.00, 109.18, 90.00

Refinement procedure

Resolution	33.368 - 2.330
R-factor	0.2337
Rwork	0.231
R-free	0.28890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 2G50
RMSD bond length	0.006
RMSD bond angle	1.091
Data reduction software	XFIT
Data scaling software	HKL-3000
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.330	2.330
Rmerge	0.072	0.204
Number of reflections	18967
<I/σ(I)>		4.9
Completeness [%]	86.3	45.2
Redundancy	3.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	289	0.15 M potassium bromide 30 %w/v polyethylene glycol MME 2000 , pH 8.3, VAPOR DIFFUSION, SITTING DROP, temperature 289K