5TMQ

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Arene Core OBHS derivative, 4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate

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)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	54.630, 82.010, 58.090
Unit cell angles	90.00, 110.98, 90.00

Refinement procedure

Resolution	46.352 - 2.240
R-factor	0.1998
Rwork	0.196
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.459
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.352	50.000	2.280
High resolution limit [Å]	2.240	6.080	2.240
Rmerge	0.096	0.059	0.746
Total number of observations	154652
Number of reflections	22865
<I/σ(I)>	5
Completeness [%]	98.8	97.7	99.7
Redundancy	6.8	6.6	6.5

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