8CF9

Crystal structure of the human PXR ligand-binding domain in complex with sclareol

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	2022-05-10
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.976253
Spacegroup name	P 43 21 2
Unit cell lengths	91.828, 91.828, 85.891
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.070 - 2.000
R-factor	0.2115
Rwork	0.210
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.535
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.070	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.067
Number of reflections	25379	2464
<I/σ(I)>	21.6
Completeness [%]	99.9
Redundancy	12.53
CC(1/2)		0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	50-100 mM IMIDAZOLE, 8-14% ISOPROPANOL