4ZNH

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-12-18
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.9
Spacegroup name	P 1 21 1
Unit cell lengths	56.050, 83.820, 58.490
Unit cell angles	90.00, 109.34, 90.00

Refinement procedure

Resolution	40.783 - 1.933
R-factor	0.2048
Rwork	0.202
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.002
RMSD bond angle	0.637
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	1.960
High resolution limit [Å]	1.930	5.240	1.930
Rmerge	0.076	0.040	0.764
Total number of observations	109857
Number of reflections	31971
<I/σ(I)>	12
Completeness [%]	83.0	99.3	16.1
Redundancy	3.4	3.7	1.7

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