5KRH

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 16-benzylidene estrone

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	2012-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	55.530, 81.903, 58.665
Unit cell angles	90.00, 110.67, 90.00

Refinement procedure

Resolution	46.890 - 2.243
R-factor	0.2092
Rwork	0.206
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.915
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1690)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.240	6.080	2.240
Rmerge	0.139	0.092	0.983
Total number of observations	158488
Number of reflections	23260
<I/σ(I)>	4.4
Completeness [%]	98.6	96.9	99.4
Redundancy	6.8	6.5	6.9

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