9O45

Crystal structure of the L411W mutant of pregnane X receptor ligand binding domain in complex with SJPYT-328

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	2024-06-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 21 21 21
Unit cell lengths	85.002, 88.525, 105.076
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.180 - 2.560
R-factor	0.2023
Rwork	0.200
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.620
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.180	2.670
High resolution limit [Å]	2.560	2.560
Number of reflections	26319	3134
<I/σ(I)>	11	2.2
Completeness [%]	99.9	99.1
Redundancy	7.4	7.7
CC(1/2)	0.997	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	50 mM Bis-Tris (pH 6-7), 9-16% (v/v) 2-methyl-2,4-pentanediol