7KBS

Estrogen Receptor Alpha Ligand Binding Domain in Complex with Raloxifene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-19
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.997
Spacegroup name	C 1 2 1
Unit cell lengths	101.802, 57.879, 87.950
Unit cell angles	90.00, 102.93, 90.00

Refinement procedure

Resolution	30.864 - 1.834
R-factor	0.1732
Rwork	0.171
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ufx
RMSD bond length	0.007
RMSD bond angle	1.005
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.864	1.900
High resolution limit [Å]	1.834	1.834
Rmerge	0.080
Number of reflections	39139	7108
<I/σ(I)>	3.01
Completeness [%]	89.2
Redundancy	3.6
CC(1/2)		0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG 8,000, MgCl2