5DWI

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Resorcinyl 2-Chloro-substituted Diaryl-imine analog 4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol

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)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.835, 82.686, 58.387
Unit cell angles	90.00, 110.42, 90.00

Refinement procedure

Resolution	46.399 - 2.430
R-factor	0.1935
Rwork	0.189
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.003
RMSD bond angle	0.665
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	2.470
High resolution limit [Å]	2.430	6.590	2.430
Rmerge	0.102	0.076	0.829
Total number of observations	124078
Number of reflections	18117
<I/σ(I)>	5.4
Completeness [%]	97.9	96	98.7
Redundancy	6.8	6.7	6.8

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