7AXD

Crystal structure of the hPXR-LBD in complex with fipronil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	92.012, 92.012, 86.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.150 - 2.650
R-factor	0.198
Rwork	0.195
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ilg
RMSD bond length	0.004
RMSD bond angle	0.799
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.150	2.810
High resolution limit [Å]	2.650	2.650
Rmeas	0.081	0.535
Number of reflections	11064	1722
<I/σ(I)>	13.32	3.43
Completeness [%]	97.6	96.5
Redundancy	5.7	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	50 - 100 mM imidazole 8 - 14% isopropanol