4X1F

Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-16
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.8726
Spacegroup name	P 43 21 2
Unit cell lengths	91.340, 91.340, 85.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.670 - 2.000
R-factor	0.1836
Rwork	0.182
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ilg
RMSD bond length	0.009
RMSD bond angle	0.996
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX ((phenix.refine: 1.8.4_1496))
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.670	2.110
High resolution limit [Å]	2.000	2.000
Rmerge		0.480
Number of reflections	24998
<I/σ(I)>	20.1	4.7
Completeness [%]	100.0	100
Redundancy	10.4	10.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	291	100 mM NaCl, 100 mM Imidazole, 10% Isopropanol