5DIE

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoro-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	56.137, 84.053, 58.536
Unit cell angles	90.00, 108.35, 90.00

Refinement procedure

Resolution	46.448 - 2.240
R-factor	0.2077
Rwork	0.204
R-free	0.24730
RMSD bond length	0.003
RMSD bond angle	0.684
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	2.280
High resolution limit [Å]	2.240	6.080	2.240
Rmerge	0.074	0.044	0.366
Total number of observations	82945
Number of reflections	23934
<I/σ(I)>	11.2
Completeness [%]	95.9	99.8	67.2
Redundancy	3.5	3.7	2.1

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