7AXJ

Crystal structure of the hPXR-LBD in complex with estradiol and clotrimazole

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	2018-06-07
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	0.9677
Spacegroup name	P 43 21 2
Unit cell lengths	91.280, 91.280, 86.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.910 - 2.300
R-factor	0.1968
Rwork	0.195
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ilg
RMSD bond length	0.003
RMSD bond angle	0.610
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.640	2.360
High resolution limit [Å]	2.300	2.300
Rmeas	0.068	0.649
Number of reflections	16757	1204
<I/σ(I)>	20.9	3.5
Completeness [%]	99.8
Redundancy	9.4	9.9

Crystallization Conditions

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