Experiment: 6E3C

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.5 mM [U-13C, U-15N, 50%-2H] Decoration Protein, 20 mM sodium acetate, 50 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 800
2	lrHNCO	0.5 mM [U-13C; U-15N; U-2H] Decoration Protein, 20 mM sodium acetate, 100 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 800
3	3D 1H-13C NOESY BB	0.5 mM [U-13C; U-15N] Decoration Protein, 20 mM [U-99% 2H] sodium acetate, 50 mM sodium chloride	100% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 600
4	3D HNCACB	0.5 mM [U-13C; U-15N; U-2H] Decoration Protein, 20 mM sodium acetate, 100 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 800
5	3D HNCO	0.5 mM [U-13C; U-15N; U-2H] Decoration Protein, 20 mM sodium acetate, 100 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 800
6	3D HNCA	0.5 mM [U-13C; U-15N; U-2H] Decoration Protein, 20 mM sodium acetate, 100 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 800
7	3D HN(CO)CA	0.5 mM [U-13C; U-15N; U-2H] Decoration Protein, 20 mM sodium acetate, 100 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 800
8	3D HN(CA)CO	0.5 mM [U-13C; U-15N; U-2H] Decoration Protein, 20 mM sodium acetate, 100 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 800
9	2D HSQC	0.5 mM [U-15N] Decoration Protein, 20 mM sodium acetate, 50 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 800
10	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] Decoration Protein, 20 mM sodium acetate, 50 mM sodiium chloride, 1 mM EDTA	100% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 800
11	3D CCH-TOCSY	0.5 mM [U-13C; U-15N] Decoration Protein, 20 mM sodium acetate, 50 mM sodiium chloride, 1 mM EDTA	100% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 800
12	3D 1H-15N TOCSY	0.5 mM [U-13C; U-15N] Decoration Protein, 20 mM sodium acetate, 50 mM sodiium chloride, 1 mM EDTA	100% D2O	50 (NaCl) mM	4	1 atm	306.15	Varian INOVA 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
3	Varian	INOVA	800
1	Varian	INOVA	800
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		ARIA
simulated annealing		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	250
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA	2.3.1	Linge, O'Donoghue and Nilges
2	structure calculation	ARIA	2.3.1.	Linge, O'Donoghue and Nilges
5	data analysis	Analysis	2.4	CCPN
6	data analysis	NMRBox	4.1.13	Maciejewski, M.W., Schuyler, A.D., Gryk, M.R., Moraru, I.I., Romero, P.R., Ulrich, E.L., Eghbalnia, H.R., Livny, M., Delaglio, F., and Hoch, J.C.

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.