5DVS

Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a 2-Methyl-substituted Triaryl-imine 4,4'-[(2-methylphenyl)carbonimidoyl]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	2012-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	55.800, 82.638, 58.482
Unit cell angles	90.00, 110.61, 90.00

Refinement procedure

Resolution	46.928 - 2.280
R-factor	0.2178
Rwork	0.213
R-free	0.26320
RMSD bond length	0.002
RMSD bond angle	0.539
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1690)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.320
High resolution limit [Å]	2.280	6.190	2.280
Rmerge	0.088	0.053	0.800
Total number of observations	150126
Number of reflections	22394
<I/σ(I)>	6.7
Completeness [%]	98.0	96.5	99
Redundancy	6.7	6.5	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