5TLF

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Constrained WAY Derivative, 4-(2-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl)benzene-1,3-diol

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	2014-01-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	54.655, 81.567, 58.651
Unit cell angles	90.00, 109.96, 90.00

Refinement procedure

Resolution	46.280 - 2.204
R-factor	0.1912
Rwork	0.188
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.921
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.250
High resolution limit [Å]	2.204	6.000	2.210
Rmerge	0.096	0.077	0.459
Number of reflections	23906
<I/σ(I)>	6.3
Completeness [%]	97.9	95.8	98.8
Redundancy	3.4	3.1	3.4
CC(1/2)		0.989	0.855

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