8SZV

Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog SJPYT-318

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00003
Spacegroup name	P 43 21 2
Unit cell lengths	91.480, 91.480, 85.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.740 - 2.200
R-factor	0.2119
Rwork	0.211
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.769
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.740	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.100	1.339
Number of reflections	18851	1607
<I/σ(I)>	13.8	2.4
Completeness [%]	99.9	99.1
Redundancy	14.6	15.3
CC(1/2)	0.998	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	50 mM imidazole (pH 6.8), 10% isopropanol