5KRK

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-((5-bromo-2,3-dihydro-1H-inden-1-ylidene)methylene)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	2013-01-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.020, 81.730, 58.040
Unit cell angles	90.00, 110.92, 90.00

Refinement procedure

Resolution	46.032 - 2.391
R-factor	0.2059
Rwork	0.204
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.650
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	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.099	0.071	0.686
Total number of observations	119081
Number of reflections	18296
<I/σ(I)>	5.4
Completeness [%]	98.1	95.6	98.2
Redundancy	6.5	6.3	6.3

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