4ZNS

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 3-Fluoro-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	2012-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	55.730, 81.790, 58.600
Unit cell angles	90.00, 111.07, 90.00

Refinement procedure

Resolution	47.070 - 1.860
R-factor	0.2053
Rwork	0.204
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.002
RMSD bond angle	0.596
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	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.075	0.054	0.800
Total number of observations	287358
Number of reflections	44183
<I/σ(I)>	8.2
Completeness [%]	97.3	97.6	91.9
Redundancy	6.5	6.5	5.4

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