5DIG

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoromethyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-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)	0.9000
Spacegroup name	P 1 21 1
Unit cell lengths	56.261, 84.179, 58.905
Unit cell angles	90.00, 108.93, 90.00

Refinement procedure

Resolution	42.090 - 2.240
R-factor	0.1881
Rwork	0.186
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.002
RMSD bond angle	0.640
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	0.061	0.040	0.302
Total number of observations	90350
Number of reflections	24833
<I/σ(I)>	12.9
Completeness [%]	99.1	99.5	88.7
Redundancy	3.6	3.6	2.8

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