5DXR

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3R)-3-methylcyclohexylidene]methanediyl}diphenol

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	2013-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.961, 82.025, 58.778
Unit cell angles	90.00, 110.71, 90.00

Refinement procedure

Resolution	45.670 - 2.280
R-factor	0.1944
Rwork	0.190
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b1v
RMSD bond length	0.002
RMSD bond angle	0.580
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	2.320
High resolution limit [Å]	2.280	6.190	2.280
Rmerge	0.082	0.043	0.580
Rmeas	0.097	0.051	0.685
Rpim	0.052	0.028	0.361
Total number of observations	75238
Number of reflections	21871
<I/σ(I)>	5.2
Completeness [%]	97.8	97.1	96.8
Redundancy	3.4	3.3	3.5
CC(1/2)		0.996	0.797

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