5TN6

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Spiro BC-estradiol, (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-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	2012-07-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	56.020, 82.850, 58.970
Unit cell angles	90.00, 110.89, 90.00

Refinement procedure

Resolution	47.288 - 2.091
R-factor	0.1946
Rwork	0.192
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.474
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	2.120
High resolution limit [Å]	2.080	5.640	2.080
Rmerge	0.090	0.070	0.903
Total number of observations	193941
Number of reflections	28497
<I/σ(I)>	6
Completeness [%]	95.3	93.1	95.3
Redundancy	6.8	6.6	6.4

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