8SVQ

Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-312

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	2022-09-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	84.329, 87.904, 104.534
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.280 - 2.750
R-factor	0.2334
Rwork	0.230
R-free	0.26180
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.002
RMSD bond angle	0.473
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX ((1.20.1_4487))
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.330	2.880
High resolution limit [Å]	2.750	2.750
Rmerge	0.113	1.407
Rmeas	0.119	1.476
Rpim	0.037	0.443
Total number of observations	217642	29732
Number of reflections	20837	2709
<I/σ(I)>	12.4	1.8
Completeness [%]	100.0
Redundancy	10.4	11
CC(1/2)	0.999	0.685

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