4ZNU

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Methyl-substituted OBHS derivative

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	2013-01-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	55.960, 82.270, 58.500
Unit cell angles	90.00, 111.05, 90.00

Refinement procedure

Resolution	47.131 - 2.400
R-factor	0.1995
Rwork	0.197
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b1v
RMSD bond length	0.004
RMSD bond angle	0.805
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

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	0.082	0.043	0.787
Total number of observations	129718
Number of reflections	19202
<I/σ(I)>	6.1
Completeness [%]	98.5	97.5	96.1
Redundancy	6.8	6.7	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