4PPP

Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Fluoro-Resveratrol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	54.190, 81.930, 58.470
Unit cell angles	90.00, 110.86, 90.00

Refinement procedure

Resolution	46.247 - 2.686
R-factor	0.2048
Rwork	0.200
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.002
RMSD bond angle	0.560
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.300	2.780
High resolution limit [Å]	2.684	2.684
Rmerge	0.090	0.450
Number of reflections	11884
<I/σ(I)>	22.5	1.7
Completeness [%]	88.5	35.98
Redundancy	6.3	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	294	15% PEG3350, 0.05 M magnesium chloride, 0.067 M sodium chloride, 0.1 M Tris, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K