9O44

Crystal structure of the L411W mutant of pregnane X receptor ligand binding domain (apo form)

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	2024-03-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 21 21 21
Unit cell lengths	85.392, 89.090, 105.044
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.740 - 2.300
R-factor	0.2038
Rwork	0.203
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.715
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]	45.240	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	35889	3468
<I/σ(I)>	8.5	2
Completeness [%]	99.5	98.9
Redundancy	5.5	5.6
CC(1/2)	0.993	0.625

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