8R00

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

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	2023-02-09
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.8856
Spacegroup name	P 43 21 2
Unit cell lengths	91.826, 91.826, 85.731
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.070 - 1.950
R-factor	0.196
Rwork	0.195
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.125
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]	85.730	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.049	0.586
Rmeas	0.052	0.627
Rpim	0.018	0.219
Total number of observations	207844	28977
Number of reflections	27166	3897
<I/σ(I)>	21.3	3.4
Completeness [%]	99.6
Redundancy	7.7	7.4
CC(1/2)	0.999	0.880

Crystallization Conditions

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