5KRA

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with DDT and DDE

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	2011-12-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	58.580, 82.960, 104.970
Unit cell angles	90.00, 101.12, 90.00

Refinement procedure

Resolution	40.576 - 2.401
R-factor	0.2062
Rwork	0.204
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.975
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	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.072	0.032	0.478
Rmeas	0.086
Rpim	0.046
Total number of observations	128694
Number of reflections	37877
<I/σ(I)>	4.5
Completeness [%]	98.0	97.2	95.6
Redundancy	3.4	3.3	3.4
CC(1/2)		0.999	0.972

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