5DWE

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a 2-Chloro-substituted Triaryl-imine analog 4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol

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	2011-04-06
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.767, 82.038, 58.456
Unit cell angles	90.00, 110.69, 90.00

Refinement procedure

Resolution	32.814 - 1.920
R-factor	0.2013
Rwork	0.199
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qa8
RMSD bond length	0.006
RMSD bond angle	1.074
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	1.950
High resolution limit [Å]	1.920	5.210	1.920
Rmerge	0.045	0.028	0.787
Total number of observations	100743
Number of reflections	29410
<I/σ(I)>	17.7
Completeness [%]	78.9	95.6	29
Redundancy	3.4	3.6	2.2

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