8SVU

Crystal structure of the L428V mutant of pregnane X receptor ligand binding domain in 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	2023-05-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920
Spacegroup name	P 21 21 21
Unit cell lengths	85.275, 89.778, 106.121
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.800 - 2.890
R-factor	0.2061
Rwork	0.204
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.551
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]	29.680	3.070
High resolution limit [Å]	2.890	2.890
Rmerge	0.096	0.893
Rmeas	0.104	0.969
Rpim	0.040	0.372
Total number of observations	124670	19335
Number of reflections	18765	2923
<I/σ(I)>	13.1	2.2
Completeness [%]	99.6
Redundancy	6.6	6.6
CC(1/2)	0.999	0.719

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