8CCT

Crystal structure of the human PXR ligand-binding domain in complex with 2,2'-dichloro bisphenol A

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	2022-04-07
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 43 21 2
Unit cell lengths	92.183, 92.183, 86.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.060 - 2.900
R-factor	0.2104
Rwork	0.205
R-free	0.26060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.942
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.190	3.060
High resolution limit [Å]	2.900	2.900
Rmerge	0.081
Number of reflections	8717	1232
<I/σ(I)>	8.3
Completeness [%]	98.0
Redundancy	5.2
CC(1/2)		0.803

Crystallization Conditions

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