Experiment: 2NAN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
2	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
3	3D HN(CA)CO	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
4	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
5	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
6	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
7	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
8	2D 1H-13C HSQC aliphatic	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
9	2D 1H-13C HSQC aromatic	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
10	3D 1H-15N NOESY	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
11	3D 1H-13C NOESY aliphatic	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
12	3D 1H-13C NOESY aromatic	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
13	3D 1H-15N TOCSY	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
14	3D H(CC)(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
15	3D (H)CC(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
16	2D (HB)CB(CGCD)HD	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
17	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15
18	3D HCCH-TOCSY aromatic	0.5 mM [U-100% 13C; U-100% 15N] CD302, 25 mM PIPES, 50 mM sodium chloride, 1 mM sodium azide, 90 % H2O, 10 % D2O	90% H2O/10% D2O		6.5	1 atm	303.15

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics, torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	Sparky		Goddard
4	structure solution	Sparky		Goddard
5	refinement	Sparky		Goddard
6	chemical shift assignment	Sparky		Brunger, Adams, Clore, Gros, Nilges and Read
7	structure solution	Sparky		Brunger, Adams, Clore, Gros, Nilges and Read
8	refinement	Sparky		Brunger, Adams, Clore, Gros, Nilges and Read
9	chemical shift assignment	Sparky		Goddard
10	structure solution	Sparky		Goddard
11	refinement	Sparky		Goddard
12	chemical shift assignment	Sparky		Brunger, Adams, Clore, Gros, Nilges and Read
13	structure solution	Sparky		Brunger, Adams, Clore, Gros, Nilges and Read
14	refinement	Sparky		Brunger, Adams, Clore, Gros, Nilges and Read
15	chemical shift assignment	ARIA		Linge, O'Donoghue and Nilges
16	structure solution	ARIA		Linge, O'Donoghue and Nilges
17	data analysis	ARIA		Linge, O'Donoghue and Nilges
18	data analysis	TALOS		Cornilescu, Delaglio and Bax
19	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.

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2NAN

NMR structure of human DCL-1 (CD302) extracellular domain