9O43

Crystal structure of the L411A mutant of pregnane X receptor ligand binding domain in complex with SJPYT-331

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00004
Spacegroup name	P 21 21 21
Unit cell lengths	85.038, 88.904, 105.343
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.780 - 2.760
R-factor	0.2019
Rwork	0.200
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.723
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]	45.320	2.910
High resolution limit [Å]	2.760	2.760
Number of reflections	20905	2956
<I/σ(I)>	11.9	2
Completeness [%]	99.3	98.7
Redundancy	5.9	5.7
CC(1/2)	0.997	0.629

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