5DMF

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 4-fluorophenylamino-substituted, methyl triaryl-ethylene derivative 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol

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	2012-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	56.314, 82.109, 58.452
Unit cell angles	90.00, 110.86, 90.00

Refinement procedure

Resolution	45.477 - 2.400
R-factor	0.2188
Rwork	0.215
R-free	0.25410
RMSD bond length	0.002
RMSD bond angle	0.529
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.132	0.079	0.662
Total number of observations	126331
Number of reflections	19056
<I/σ(I)>	4.7
Completeness [%]	97.4	95.1	99.7
Redundancy	6.6	5.9	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	294	15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris