8SVO

Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-310

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	2022-10-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	84.275, 89.200, 105.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.010 - 2.350
R-factor	0.2078
Rwork	0.206
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.553
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]	89.200	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.088	1.680
Rmeas	0.092	1.751
Rpim	0.027	0.491
Total number of observations	410147
Number of reflections	33919	3246
<I/σ(I)>	13.9
Completeness [%]	100.0
Redundancy	12.1	12.6
CC(1/2)	0.998	0.633

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