5DXM

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 3-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenol

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	2013-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.506, 82.034, 58.843
Unit cell angles	90.00, 111.06, 90.00

Refinement procedure

Resolution	46.583 - 2.370
R-factor	0.1978
Rwork	0.194
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b1v
RMSD bond length	0.002
RMSD bond angle	0.532
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	2.410
High resolution limit [Å]	2.370	6.430	2.370
Rmerge	0.076	0.042	0.621
Rmeas	0.082	0.045	0.674
Rpim	0.031	0.017	0.258
Total number of observations	128048
Number of reflections	19078
<I/σ(I)>	6.3
Completeness [%]	96.5	94.5	96.4
Redundancy	6.7	6.9	6.7
CC(1/2)		0.999	0.908

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