8R82

Crystal structure of the hPXR-LBD in complex with compound JMV6944

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	2018-06-08
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.873127
Spacegroup name	P 43 21 2
Unit cell lengths	91.940, 91.940, 85.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.970 - 2.100
R-factor	0.1962
Rwork	0.194
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.875
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.21rc1_5109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.970	2.150
High resolution limit [Å]	2.100	2.100
Rmeas	0.104	0.672
Number of reflections	21994	1576
<I/σ(I)>	13.2	2.7
Completeness [%]	99.9	100
Redundancy	8.2	8.4
CC(1/2)	0.998	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	75 mM Imidazole 13% Isopropanol