8SVT

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

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	2022-10-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920
Spacegroup name	P 21 21 21
Unit cell lengths	77.189, 83.252, 105.879
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.200 - 2.390
R-factor	0.2038
Rwork	0.202
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.526
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]	29.200	2.450
High resolution limit [Å]	2.390	2.390
Rmerge	0.090	0.703
Rmeas	0.097	0.767
Rpim	0.035	0.300
Total number of observations	202470	10825
Number of reflections	27402	1789
<I/σ(I)>	14.3	2.2
Completeness [%]	99.1
Redundancy	7.4	6.1
CC(1/2)	0.998	0.820

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