9BEQ

Crystal structure of pregnane X receptor ligand binding domain complexed with AP1867

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979338
Spacegroup name	P 43 21 2
Unit cell lengths	91.330, 91.330, 85.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.670 - 2.600
R-factor	0.2167
Rwork	0.215
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.553
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.670	2.720
High resolution limit [Å]	2.600	2.600
Number of reflections	11564	1360
<I/σ(I)>	9.1	2.3
Completeness [%]	99.8	98.9
Redundancy	8.6	8.7
CC(1/2)	0.996	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	50 mM imidazole pH 7.8, 12% isopropanol