8SVP

Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-278

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920
Spacegroup name	P 21 21 21
Unit cell lengths	85.041, 87.349, 106.274
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.290 - 3.320
R-factor	0.2205
Rwork	0.219
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.437
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.290	3.590
High resolution limit [Å]	3.320	3.320
Rmerge	0.140	0.573
Rmeas	0.154	0.633
Rpim	0.065	0.266
Total number of observations	63947	13129
Number of reflections	12094	2432
<I/σ(I)>	9.4	3.1
Completeness [%]	99.3
Redundancy	5.3	5.4
CC(1/2)	0.997	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	50 mM Bis-Tris pH 6.0-7.0, 9-16% (v/v) 2-Methyl-2,4-pentanediol