8R81

Crystal structure of the hPXR-LBD in complex with compound JMV6845

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 6M
Wavelength(s)	0.9677
Spacegroup name	P 43 21 2
Unit cell lengths	90.849, 90.849, 86.682
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.630 - 2.450
R-factor	0.1742
Rwork	0.172
R-free	0.22130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.932
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.420	2.580
High resolution limit [Å]	2.450	2.450
Rmerge	0.105	0.507
Rmeas	0.110	0.527
Rpim	0.031	0.143
Number of reflections	13906	1985
<I/σ(I)>	18.1	5.9
Completeness [%]	100.0	100
Redundancy	12.8
CC(1/2)	0.998	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	50-100 mM Imidazole 8-16% Isopropanol