4ZNT

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 3-Bromo-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	55.340, 81.810, 58.740
Unit cell angles	90.00, 111.02, 90.00

Refinement procedure

Resolution	46.928 - 1.903
R-factor	0.1966
Rwork	0.196
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.003
RMSD bond angle	0.663
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	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.063	0.042	0.710
Total number of observations	253074
Number of reflections	37775
<I/σ(I)>	8.4
Completeness [%]	97.8	96.6	98.9
Redundancy	6.7	6.7	6.5

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