Experiment: 5LKN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
2	2D 1H-13C HSQC aliphatic	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
3	2D 1H-13C HSQC aromatic	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
4	3D HNCO	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
5	3D HN(CO)CA	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
12	3D HNCA	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
11	3D CBCA(CO)NH	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
10	3D HNCACB	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
9	3D HBHA(CO)NH	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
8	3D CC(CO)NH	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
7	3D HCCH-TOCSY	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
6	3D 1H-15N NOESY	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
14	3D 1H-13C NOESY aliphatic	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800
13	3D 1H-13C NOESY aromatic	0.9 mM [U-99% 13C; U-99% 15N] "fibronectin type III domain 2, 20 mM TBS, 150 mM sodium chloride, 10 % [U-2H] D2O, 90 % H2O	90% H2O/10% D2O	150 mM	7.45	ambient atm	298	Varian VNMRS 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	VNMRS	800

NMR Refinement
Method	Details	Software
simulated annealing	water refinement	YASARA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
5	collection	VNMR		Varian
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
1	chemical shift assignment	CARA	v1.8.42	Keller and Wuthrich
2	peak picking	Sparky		Goddard
7	data analysis	TALOS		Cornilescu, Delaglio and Bax
3	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	YASARA		Elmar Krieger and Gert Vriend
8	data analysis	CING		Doreleijers JF
10	data analysis	PSVS		Bhattacharya and Montelione
9	data analysis	PROCHECK / PROCHECK-NMR		Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton

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.