Experiment: 2KCF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D DQF-COSY	mM PIN1, 50 mM potassium phosphate-2, 0.02% v/v sodium azide-3, trace % DSS-4	90% H2O/10% D2O	0	6.2	ambient	278
2	2D 1H-1H TOCSY	mM PIN1, 50 mM potassium phosphate-2, 0.02% v/v sodium azide-3, trace % DSS-4	90% H2O/10% D2O	0	6.2	ambient	278
3	2D 1H-1H NOESY	mM PIN1, 50 mM potassium phosphate-2, 0.02% v/v sodium azide-3, trace % DSS-4	90% H2O/10% D2O	0	6.2	ambient	278
4	2D DQF-COSY	mM PIN1, 50 mM potassium phosphate-6, 0.02% v/v sodium azide-7, trace % DSS-8	100% D2O	0	6.2	ambient	278
5	2D 1H-1H TOCSY	mM PIN1, 50 mM potassium phosphate-6, 0.02% v/v sodium azide-7, trace % DSS-8	100% D2O	0	6.2	ambient	278
6	2D 1H-1H NOESY	mM PIN1, 50 mM potassium phosphate-6, 0.02% v/v sodium azide-7, trace % DSS-8	100% D2O	0	6.2	ambient	278

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	600
2	Bruker	DMX	750
3	Bruker	DRX	800

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		PROSA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	PROSA		Guntert
2	chemical shift assignment	XEASY		Bartels et al.
3	peak picking	XEASY		Bartels et al.
4	chemical shift assignment	GARANT		Bartels, Guntert, Billeter and Wuthrich
5	refinement	Amber	OPAL	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
6	structure solution	DYANA		Guntert, Braun and Wuthrich

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.