1L2I

Human Estrogen Receptor alpha Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a Glucocorticoid Receptor Interacting Protein 1 NR box II Peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	103
Detector technology	CCD
Collection date	1999-10-24
Detector	ADSC QUANTUM 4
Wavelength(s)	1.10
Spacegroup name	P 1 21 1
Unit cell lengths	54.545, 82.600, 59.040
Unit cell angles	90.00, 111.53, 90.00

Refinement procedure

Resolution	46.800 - 1.950
R-factor	0.203 *
Rwork	0.203
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3erd
RMSD bond length	0.005
RMSD bond angle	17.990 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.800	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.065 *	0.531 *
Total number of observations	119409 *
Number of reflections	34533
<I/σ(I)>	18.8	2.9
Completeness [%]	97.9	97.7
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	19-21 *	16% (w/v) PEG 4000, 50 mM Magnesium chloride, 53 mM Tris pH 8.8 292-294 K, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5.0 (mg/ml)
2	1	reservoir	PEG4000	16 (%(w/v))
3	1	reservoir	Tris-HCl	53 (mM)	pH8.8
4	1	reservoir		50 (mM)