6HJ2

Crystal structure of hPXR in complex with dabrafenib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 43 21 2
Unit cell lengths	91.390, 91.390, 85.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.695 - 2.280
R-factor	0.1922
Rwork	0.190
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x1f
RMSD bond length	0.009
RMSD bond angle	0.973
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.10.1)
Refinement software	PHENIX (1.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.695	2.340
High resolution limit [Å]	2.280	2.280
Number of reflections	17136	1226
<I/σ(I)>	23.4	5.2
Completeness [%]	100.0	100
Redundancy	12.5	12.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	100 mM Imidazole 10% Isopropanol (dry co-crystallization with ligand)