8SVN

Crystal structure of the apo form of pregnane X receptor ligand binding domain

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	83.990, 89.653, 106.873
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.440 - 2.200
R-factor	0.2141
Rwork	0.210
R-free	0.23540
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.570
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]	89.650	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.099	1.546
Rmeas	0.103	1.603
Rpim	0.028	0.424
Total number of observations		50090
Number of reflections	41701	3574
<I/σ(I)>	13.6	1.9
Completeness [%]	100.0
Redundancy	13.5	14
CC(1/2)	0.998	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	in 0.1 M HEPES pH 7.0, and 14% Isopropanol