5DVV

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Triaryl-imine analog 4,4'-(phenylcarbonimidoyl)diphenol

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	2013-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	52.830, 75.870, 57.840
Unit cell angles	90.00, 110.49, 90.00

Refinement procedure

Resolution	49.488 - 2.505
R-factor	0.2236
Rwork	0.220
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b1v
RMSD bond length	0.002
RMSD bond angle	0.546
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	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.094	0.059	0.615
Total number of observations	96485
Number of reflections	14556
<I/σ(I)>	5.8
Completeness [%]	98.1	93.8	97.5
Redundancy	6.6	6.3	5.9

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