4XAO

Crystal structure of the hPXR-LBD obtained in presence of the pesticide trans-nonachlor

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	92.300, 92.300, 86.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.280 - 2.580
R-factor	0.1931
Rwork	0.189
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ilg
RMSD bond length	0.002
RMSD bond angle	0.569
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]	41.280	2.690
High resolution limit [Å]	2.580	2.580
Rmerge		0.472
Number of reflections	12258
<I/σ(I)>	14.66	4.08
Completeness [%]	96.8	78.3
Redundancy	7.8	7.3

Crystallization Conditions

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