Experiment: 2KL4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D [15N,1H]-HSQC	0.0045 M [U-2H] D10-DTT, 0.025 M sodium phosphate, 0.050 M sodium chloride, 0.03 % sodium azide, 0.0005 M DTT	95% H2O/5% D2O	0.2	6.5	ambient	298
2	2D [13C,1H]-HSQC	0.0045 M [U-2H] D10-DTT, 0.025 M sodium phosphate, 0.050 M sodium chloride, 0.03 % sodium azide, 0.0005 M DTT	95% H2O/5% D2O	0.2	6.5	ambient	298
3	4D-APSY-HACANH	0.0045 M [U-2H] D10-DTT, 0.025 M sodium phosphate, 0.050 M sodium chloride, 0.03 % sodium azide, 0.0005 M DTT	95% H2O/5% D2O	0.2	6.5	ambient	298
4	5D-APSY-HACACONH	0.0045 M [U-2H] D10-DTT, 0.025 M sodium phosphate, 0.050 M sodium chloride, 0.03 % sodium azide, 0.0005 M DTT	95% H2O/5% D2O	0.2	6.5	ambient	298
5	5D-APSY-CBCACONH	0.0045 M [U-2H] D10-DTT, 0.025 M sodium phosphate, 0.050 M sodium chloride, 0.03 % sodium azide, 0.0005 M DTT	95% H2O/5% D2O	0.2	6.5	ambient	298
6	3D 15N-RESOLVED [1H,1H]-NOESY	0.0045 M [U-2H] D10-DTT, 0.025 M sodium phosphate, 0.050 M sodium chloride, 0.03 % sodium azide, 0.0005 M DTT	95% H2O/5% D2O	0.2	6.5	ambient	298
7	3D 13C-RESOLVED [1H,1H]-NOESY (ALIPHATIC 13C)	0.0045 M [U-2H] D10-DTT, 0.025 M sodium phosphate, 0.050 M sodium chloride, 0.03 % sodium azide, 0.0005 M DTT	95% H2O/5% D2O	0.2	6.5	ambient	298
8	3D 13C-RESOLVED [1H,1H]-NOESY (AROMATIC 13C)	0.0045 M [U-2H] D10-DTT, 0.025 M sodium phosphate, 0.050 M sodium chloride, 0.03 % sodium azide, 0.0005 M DTT	95% H2O/5% D2O	0.2	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics	OPALp for energy minimization	UNIO

NMR Ensemble Information
Conformer Selection Criteria	CYANA 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	peak picking	UNIO	1.0.2	Herrmann and Wuthrich
2	noe assignment	UNIO	1.0.2	Herrmann and Wuthrich
3	structure calculation	UNIO	1.0.2	Herrmann and Wuthrich
4	chemical shift assignment	UNIO	1.0.2	Herrmann and Wuthrich
5	chemical shift assignment	CARA		Keller and Wuthrich
6	data analysis	CARA		Keller and Wuthrich
7	peak picking	CARA		Keller and Wuthrich
8	collection	TopSpin	1.3	Bruker Biospin
9	collection	TopSpin	2.1	Bruker Biospin
10	data analysis	TopSpin	1.3	Bruker Biospin
11	data analysis	TopSpin	2.1	Bruker Biospin
12	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich
13	data analysis	MOLMOL		Koradi, Billeter 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.