5E1C

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate

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	2013-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	56.383, 82.041, 58.534
Unit cell angles	90.00, 110.81, 90.00

Refinement procedure

Resolution	47.265 - 1.980
R-factor	0.1802
Rwork	0.178
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b1v
RMSD bond length	0.004
RMSD bond angle	0.799
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	2.010
High resolution limit [Å]	1.980	5.370	1.980
Rmerge	0.067	0.023	0.781
Total number of observations	234713
Number of reflections	34492
<I/σ(I)>	4.9
Completeness [%]	99.0	98.7	99.2
Redundancy	6.8	6.8	6.6

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