37EV

Small Molecule Inhibitors of Cholesterol Sulfotransferase as Immunomodulatory Agents

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	81
Detector technology	PIXEL
Collection date	2025-06-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88570
Spacegroup name	P 41 21 2
Unit cell lengths	74.806, 74.806, 249.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.696 - 2.500
R-factor	0.1909
Rwork	0.189
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.051
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.696	2.508
High resolution limit [Å]	2.500	2.500
Number of reflections	25494	251
<I/σ(I)>	17.7
Completeness [%]	100.0
Redundancy	15.9
CC(1/2)	0.999	0.532

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		279	0.8 M sodium citrate dihydrate, 0.1 M Imidazole at pH 8.3, 4 mM 3-phosphoadenosine 5-phosphosulfate (PAP)