8SVR

Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-326

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	84.075, 88.498, 105.381
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.810 - 2.920
R-factor	0.2265
Rwork	0.224
R-free	0.25820
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.486
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX ((1.20.1_4487))
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	3.000
High resolution limit [Å]	2.920	8.010	2.950
Rmerge	0.109	0.051	0.813
Rmeas	0.114	0.055	0.868
Rpim	0.035	0.019	0.295
Number of reflections	17445	957	842
<I/σ(I)>	8
Completeness [%]	99.6	97.5	99.5
Redundancy	11.4	9.2	8
CC(1/2)	1.000	0.996	0.688

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