3HLV

Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and 16-alpha-hydroxy-estrone ((8S,9R,13S,14R,16R)-3,16-dihydroxy-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	2009-02-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	55.826, 83.373, 58.481
Unit cell angles	90.00, 108.29, 90.00

Refinement procedure

Resolution	46.274 - 3.000
R-factor	0.2194
Rwork	0.217
R-free	0.26870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g5o
RMSD bond length	0.006
RMSD bond angle	1.035
Data reduction software	XFIT
Data scaling software	HKL-3000
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.556	2.950
High resolution limit [Å]	2.900	2.900
Rmerge	0.139	0.515
Number of reflections	11512
<I/σ(I)>	10.73	1.44
Completeness [%]	99.4	91.4
Redundancy	4	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.05M magnesium chloride 0.1M HEPES 7.5 30%v/v polyethylene glycol MME 550, VAPOR DIFFUSION, SITTING DROP, temperature 289K