Experiment: 2KK2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D DQF-COSY	1.0 mM En-A1, 20 mM sodium phosphate	90% H2O/10% D2O		6.0	ambient	298
2	2D 1H-1H TOCSY	1.0 mM En-A1, 20 mM sodium phosphate	90% H2O/10% D2O		6.0	ambient	298
3	2D 1H-13C HSQC	1.0 mM En-A1, 20 mM sodium phosphate	90% H2O/10% D2O		6.0	ambient	298
4	2D 1H-1H NOESY	1.0 mM En-A1, 20 mM sodium phosphate	90% H2O/10% D2O		6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		CARA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA	1.5	Keller and Wuthrich
2	peak picking	ATNOS		Herrmann, Guntert and Wuthrich
3	collection of distance restraints	CANDID		Herrmann, Guntert and Wuthrich
4	simulated annealing	CYANA	1.x	Guntert, Mumenthaler and Wuthrich
5	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich

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.