5TLM

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4',4''-(thiophene-2,3,5-triyl)triphenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-07
Detector	ADSC QUANTUM 4
Wavelength(s)	1.075
Spacegroup name	P 1 21 1
Unit cell lengths	54.030, 80.810, 58.090
Unit cell angles	90.00, 111.28, 90.00

Refinement procedure

Resolution	42.731 - 2.497
R-factor	0.2306
Rwork	0.226
R-free	0.27650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	1.113
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	2.540
High resolution limit [Å]	2.497	6.780	2.500
Rmerge	0.078	0.042	0.581
Number of reflections	16074
<I/σ(I)>	11.9
Completeness [%]	99.1	96.5	97.3
Redundancy	3	3.1	2.5

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