5TN8

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-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	54.180, 82.020, 58.040
Unit cell angles	90.00, 110.77, 90.00

Refinement procedure

Resolution	46.066 - 2.652
R-factor	0.2164
Rwork	0.211
R-free	0.25860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.413
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	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.134	0.084	0.820
Total number of observations	90828
Number of reflections	13669
<I/σ(I)>	4.2
Completeness [%]	98.6	97	99.4
Redundancy	6.6	6.3	6.1

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