Experiment: 2L9N

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCA	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
2	3D HNCO	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
3	3D HN(CO)CA	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
4	3D HBHA(CO)NH	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
5	3D HNCACB	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
6	3D HNCACO	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
7	3D HNCA	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
8	3D HNCO	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
9	3D HN(CO)CA	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
10	3D HBHA(CO)NH	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
11	3D HNCACB	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
12	3D HNCACO	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
13	2D 1H-15N HSQC	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
14	3D 1H-15N NOESY	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
15	3D 1H-13C NOESY	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
16	2D 1H-13C HSQC	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
17	3D HCCH-TOCSY	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
18	3D HCCH-COSY	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
19	3D HN(CAN)NH	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
20	3D (H)CC(CO)NH	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298
21	3D H(CCCO)NH	25 mM potassium phosphate, 150 mM sodium chloride, 1 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O	0.163	6.5	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700
2	Bruker	DRX	900

NMR Refinement
Method	Details	Software
torsion angle dynamics		Sparky

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Sparky	3	Goddard
2	peak picking	Sparky	3	Goddard
3	processing	TopSpin	2.1	Bruker Biospin
4	structure calculation	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
5	refinement	CNS

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.

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2L9N

Structure of the human Shwachman-Bodian-Diamond syndrome (SBDS) protein