5DMC

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a nitrile-substituted triaryl-ethylene derivative 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile

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	2012-07-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	55.510, 82.650, 58.580
Unit cell angles	90.00, 111.05, 90.00

Refinement procedure

Resolution	45.598 - 2.403
R-factor	0.2224
Rwork	0.220
R-free	0.24580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 2QA8
RMSD bond length	0.002
RMSD bond angle	0.603
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	0.083	0.043	0.829
Total number of observations	124569
Number of reflections	18855
<I/σ(I)>	6.1
Completeness [%]	97.9	96	96.6
Redundancy	6.6	6.7	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