8EQZ

Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-C6

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	2022-09-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92010
Spacegroup name	P 21 21 21
Unit cell lengths	85.371, 89.004, 105.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.570 - 2.370
R-factor	0.2051
Rwork	0.204
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ctb
RMSD bond length	0.009
RMSD bond angle	1.158
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.670	2.430
High resolution limit [Å]	2.370	2.370
Number of reflections	33262	2244
<I/σ(I)>	13.4	2.1
Completeness [%]	99.4	93.1
Redundancy	6.8	6.5
CC(1/2)	0.998	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	293	100 mM Bis-Tris (pH 5.8), 9% MPD