1L2J

Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol

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	1999-02-14
Detector	ADSC QUANTUM 4
Wavelength(s)	1.07
Spacegroup name	H 3
Unit cell lengths	99.144, 99.144, 193.383
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.600 - 2.950
R-factor	0.259 *
Rwork	0.259
R-free	0.29900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ENTRIES 1A52 1ere 1err 3erd 3ert
RMSD bond length	0.011
RMSD bond angle	17.920 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.600	3.060
High resolution limit [Å]	2.950	2.950
Rmerge	0.045 *	0.302 *
Total number of observations	64540 *
Number of reflections	14895
<I/σ(I)>	23.3	3.4
Completeness [%]	99.7	100
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	21-23 *	1.5-1.75 M Ammonium sulfate, 100 mM Sodium Acetate pH 4.8-5.2 294-296 K, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4.8 (mg/ml)
2	1	reservoir	ammonium sulfate	1.5-1.75 (M)
3	1	reservoir	sodium acetate	100 (mM)	pH4.8-5.2