8SVX

Crystal structure of the L428V mutant of pregnane X receptor ligand binding domain in complex with SJPYT-331

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	85.036, 89.264, 105.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.890 - 2.140
R-factor	0.2086
Rwork	0.207
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.494
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]	89.260	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.060	0.645
Rmeas	0.062	0.715
Rpim	0.017	0.299
Total number of observations	502346	16225
Number of reflections	43922	3029
<I/σ(I)>	19.6	1.6
Completeness [%]	97.4
Redundancy	11.4	5.4
CC(1/2)	0.999	0.759

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