5KD9

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl 4-chlorobenzyl OBHS-N derivative

Replaces:  5BQ4

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	54.951, 81.654, 58.795
Unit cell angles	90.00, 110.97, 90.00

Refinement procedure

Resolution	45.560 - 1.780
R-factor	0.1848
Rwork	0.183
R-free	0.21260
RMSD bond length	0.004
RMSD bond angle	0.827
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	1.810
High resolution limit [Å]	1.780	4.830	1.780
Rmerge	0.049	0.029	0.674
Total number of observations	312822
Number of reflections	45200
<I/σ(I)>	8.1
Completeness [%]	97.2	96.7	93.7
Redundancy	6.9	7	6

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