Experiment: 5NCE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D DQF-COSY	0.4 mM PsDef1, 10 mM sodium acetate	90% H2O/10% D2O	0	4.5	ambient atm	306	Bruker AVANCE III 600
2	2D 1H-1H TOCSY	0.4 mM PsDef1, 10 mM sodium acetate	90% H2O/10% D2O	0	4.5	ambient atm	306	Bruker AVANCE III 600
3	2D 1H-1H NOESY	0.4 mM PsDef1, 10 mM sodium acetate	90% H2O/10% D2O	0	4.5	ambient atm	306	Bruker AVANCE III 600
4	2D 1H-1H TOCSY	0.4 mM PsDef1, 10 mM sodium acetate	90% H2O/10% D2O	0	4.5	ambient atm	306	Bruker AVANCE III 700
5	2D 1H-1H NOESY	0.4 mM PsDef1, 10 mM sodium acetate	90% H2O/10% D2O	0	4.5	ambient atm	306	Bruker AVANCE III 700
6	2D 1H-13C HSQC	0.4 mM PsDef1, 10 mM sodium acetate	90% H2O/10% D2O	0	4.5	ambient atm	306	Bruker AVANCE III 700
7	2D 1H-13C HMBC	0.4 mM PsDef1, 10 mM sodium acetate	90% H2O/10% D2O	0	4.5	ambient atm	306	Bruker AVANCE III 700
8	2D 1H-13C TOCSY-HSQC	0.4 mM PsDef1, 10 mM sodium acetate	90% H2O/10% D2O	0	4.5	ambient atm	306	Bruker AVANCE III 700
9	2D 1H-15N HSQC	0.7 mM [U-15N] PsDef1, 10 mM sodium acetate	90% H2O/10% D2O	0	4.5	ambient atm	306	Bruker AVANCE III 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700
2	Bruker	AVANCE III	600
3	Bruker	AVANCE III	500

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number	15

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.

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 R01GM133198.