8SVS

Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-328

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	84.469, 88.264, 107.256
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.030 - 2.680
R-factor	0.2251
Rwork	0.224
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.413
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]	88.260	2.810
High resolution limit [Å]	2.680	2.680
Rmerge	0.093	0.827
Rmeas	0.097	0.888
Rpim	0.027	0.315
Total number of observations	277353	20887
Number of reflections	22874	2764
<I/σ(I)>	14.3	2
Completeness [%]	98.7
Redundancy	12.1	7.6
CC(1/2)	0.998	0.642

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