2LI1 | pdb_00002li1

Mono-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	2-10 mM MUC2 Mucin Domain Peptide, 2-10 mM SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)	100% D2O		4.5	ambient	288
2	3D TOCSY-NOESY	2-10 mM MUC2 Mucin Domain Peptide, 2-10 mM SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)	90% H2O/10% D2O		4.5	ambient	288
3	2D 1H-15N HSQC	2-10 mM MUC2 Mucin Domain Peptide, 2-10 mM SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)	90% H2O/10% D2O		4.5	ambient	288
4	2D 1H-13C HSQC	2-10 mM MUC2 Mucin Domain Peptide, 2-10 mM SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)	90% H2O/10% D2O		4.5	ambient	288
5	2D 1H-1H TOCSY	2-10 mM MUC2 Mucin Domain Peptide, 2-10 mM SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)	90% H2O/10% D2O		4.5	ambient	288
6	2D 1H-1H COSY	2-10 mM MUC2 Mucin Domain Peptide, 2-10 mM SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)	100% D2O		4.5	ambient	288
7	2D 1H-13C HMBC	2-10 mM MUC2 Mucin Domain Peptide, 2-10 mM SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)	90% H2O/10% D2O		4.5	ambient	288

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800
3	Varian	INOVA	900

NMR Refinement
Method	Details	Software
torsion space simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	27
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS		Brunger A. T. et.al.
2	refinement	XPLOR-NIH		Schwieters, Kuszewski, Tjandra and Clore

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.