8E3N

Crystal structure of pregnane X receptor ligand binding domain complexed with rifamycin S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 43 21 2
Unit cell lengths	91.893, 91.893, 85.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.490 - 2.250
R-factor	0.2099
Rwork	0.208
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m13
RMSD bond length	0.005
RMSD bond angle	0.805
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]	32.490	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.140
Rmeas	0.148
Rpim	0.046
Number of reflections	22158	1082
<I/σ(I)>	4.3
Completeness [%]	99.6
Redundancy	10.5
CC(1/2)	1.000	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	100 mM imidazole (pH 7.2), 14% isopropanol