5KRI

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 16b-benzyl 17b-estradiol

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	54.857, 82.907, 58.585
Unit cell angles	90.00, 110.74, 90.00

Refinement procedure

Resolution	46.569 - 2.247
R-factor	0.2059
Rwork	0.204
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.556
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]	50.000	50.000	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.050	0.034	0.422
Number of reflections	23169
<I/σ(I)>	8
Completeness [%]	98.8	97.3	99.5
Redundancy	6.9	6.8	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