5KCU

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, alpha-naphthyl OBHS-N derivative

Replaces:  5BP6

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	2012-07-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	55.482, 82.222, 58.830
Unit cell angles	90.00, 110.83, 90.00

Refinement procedure

Resolution	46.973 - 2.030
R-factor	0.1981
Rwork	0.195
R-free	0.25170
RMSD bond length	0.004
RMSD bond angle	0.881
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	2.070
High resolution limit [Å]	2.030	5.510	2.030
Rmerge	0.074	0.042	0.734
Total number of observations	213762
Number of reflections	31432
<I/σ(I)>	6.4
Completeness [%]	98.4	97.3	98.6
Redundancy	6.8	6.7	6.2

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