5DID

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a difluoro-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-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)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	55.942, 82.990, 58.273
Unit cell angles	90.00, 109.02, 90.00

Refinement procedure

Resolution	46.459 - 2.240
R-factor	0.1882
Rwork	0.184
R-free	0.22810
RMSD bond length	0.003
RMSD bond angle	0.639
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	0.067	0.023	0.255
Total number of observations	75300
Number of reflections	22338
<I/σ(I)>	10.1
Completeness [%]	91.4	99.9	45.7
Redundancy	3.4	3.7	2.2

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