5TN5

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the AC-ring estrogen, (1S,3aS,5S,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol

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	2012-07-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	56.548, 82.367, 58.619
Unit cell angles	90.00, 111.15, 90.00

Refinement procedure

Resolution	45.550 - 1.892
R-factor	0.2089
Rwork	0.207
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.528
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	1.930
High resolution limit [Å]	1.892	5.160	1.900
Rmerge	0.115	0.081	0.831
Number of reflections	36146
<I/σ(I)>	5.7
Completeness [%]	91.1	90.8	95.6
Redundancy	6.6	6.9	6.5

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