7AXB

Crystal structure of the hPXR-LBD in complex with endosulfan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9677
Spacegroup name	P 43 21 2
Unit cell lengths	91.952, 91.952, 85.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.976 - 2.550
R-factor	0.1729
Rwork	0.171
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ilg
RMSD bond length	0.009
RMSD bond angle	1.185
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.980	2.690
High resolution limit [Å]	2.550	2.550
Rmeas	0.100	0.485
Number of reflections	12511	1789
<I/σ(I)>	18.6	6
Completeness [%]	100.0	100
Redundancy	12.5	13.5

Crystallization Conditions

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