5DWJ

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Resorcinyl 4-Fluoro-substituted Diaryl-imine analog 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-07
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.996, 82.229, 58.420
Unit cell angles	90.00, 110.37, 90.00

Refinement procedure

Resolution	32.880 - 2.001
R-factor	0.204
Rwork	0.202
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.002
RMSD bond angle	0.572
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.050	0.021	0.924
Total number of observations	116715
Number of reflections	32176
<I/σ(I)>	10.4
Completeness [%]	97.4	93.8	95.9
Redundancy	3.6	3.7	3.4

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