8F5Y

Crystal structure of pregnane X receptor ligand binding domain complexed with JQ1

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	2022-05-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 21 21 21
Unit cell lengths	75.547, 82.562, 103.669
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.610 - 2.150
R-factor	0.2071
Rwork	0.207
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nrl
RMSD bond length	0.007
RMSD bond angle	0.933
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]	43.900	2.210
High resolution limit [Å]	2.150	2.150
Number of reflections	36061	2900
<I/σ(I)>	12.9	2.3
Completeness [%]	99.8	98.7
Redundancy	6.7	6.3
CC(1/2)	0.999	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	50 mM imidazole pH 7.0, 8% isopropanol