5DKB

Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 3-methylphenylamino-substituted ethyl triaryl-ethylene derivative 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)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	56.347, 82.844, 58.458
Unit cell angles	90.00, 111.32, 90.00

Refinement procedure

Resolution	47.364 - 2.400
R-factor	0.1868
Rwork	0.183
R-free	0.22610
RMSD bond length	0.003
RMSD bond angle	0.720
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	2.230
High resolution limit [Å]	2.190	5.940	2.190
Rmerge	0.057	0.020	0.663
Total number of observations	175970
Number of reflections	25440
<I/σ(I)>	6
Completeness [%]	99.0	98	99.5
Redundancy	6.9	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