5TLG

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-4,4''-dihydroxy-3'-((hydroxyiminio)methyl)-[1,1':2',1''-terphenyl]-4'-olate

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	2013-07-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	54.210, 81.720, 58.310
Unit cell angles	90.00, 110.88, 90.00

Refinement procedure

Resolution	46.206 - 2.228
R-factor	0.2058
Rwork	0.203
R-free	0.22960
RMSD bond length	0.006
RMSD bond angle	1.028
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	2.280
High resolution limit [Å]	2.228	6.080	2.228
Rmerge	0.088	0.069	0.706
Number of reflections	23070
<I/σ(I)>	5.6
Completeness [%]	99.0	98.5	99.5
Redundancy	6.4	6.1	5.7

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