4ZNV

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Methoxy-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	2011-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	54.817, 81.224, 58.594
Unit cell angles	90.00, 111.21, 90.00

Refinement procedure

Resolution	32.591 - 1.771
R-factor	0.1786
Rwork	0.178
R-free	0.19690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.006
RMSD bond angle	0.987
Data reduction software	HKL-2000
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	1.800
High resolution limit [Å]	1.770	4.800	1.770
Rmerge	0.058	0.051	0.281
Total number of observations	170014
Number of reflections	46159
<I/σ(I)>	23.5
Completeness [%]	99.3	93.7	100
Redundancy	3.7	3.4	3.7

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