Experiment: 2KLA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D [15N,1H]-HSQC	20 mM sodium phosphate, 1 mM DTT, 0.03 % sodium azide	95% H2O/5% D2O	0.029	6.5	AMBIENT	313
2	5D APSY-HACACONH	20 mM sodium phosphate, 1 mM DTT, 0.03 % sodium azide	95% H2O/5% D2O	0.029	6.5	AMBIENT	313
3	4D APSY-HACANH	20 mM sodium phosphate, 1 mM DTT, 0.03 % sodium azide	95% H2O/5% D2O	0.029	6.5	AMBIENT	313
4	5D APSY-CBCACONH	20 mM sodium phosphate, 1 mM DTT, 0.03 % sodium azide	95% H2O/5% D2O	0.029	6.5	AMBIENT	313
5	3D 15N-RESOLVED [1H,1H]-NOESY	20 mM sodium phosphate, 1 mM DTT, 0.03 % sodium azide	95% H2O/5% D2O	0.029	6.5	AMBIENT	313
6	3D 13C(aliphatic)-RESOLVED [1H,1H]-NOESY	20 mM sodium phosphate, 1 mM DTT, 0.03 % sodium azide	95% H2O/5% D2O	0.029	6.5	AMBIENT	313
7	3D 13C(aromatic)-RESOLVED [1H,1H]-NOESY	20 mM sodium phosphate, 1 mM DTT, 0.03 % sodium azide	95% H2O/5% D2O	0.029	6.5	AMBIENT	313

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

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	structure solution	CYANA	3.0	P.GUNTERT ET AL.
2	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich
3	collection	TopSpin		Bruker Biospin
4	processing	TopSpin		Bruker Biospin
5	data analysis	MOLMOL		Koradi, Billeter and Wuthrich
6	chemical shift assignment	UNIO	1.0.2	T. Herrmann, F. Fiorito, J. Volk
7	peak picking	UNIO	1.0.2	T. Herrmann, F. Fiorito, J. Volk
8	structure solution	UNIO	1.0.2	T. Herrmann, F. Fiorito, J. Volk
9	chemical shift assignment	CARA	1.8.4	Keller

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.