Experiment: 5O6F

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C NOESY	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Varian INOVA 900
2	3D 1H-15N NOESY	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Varian INOVA 900
3	3D 1H-13C NOESY aromatic	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Varian INOVA 900
4	3D HNCA	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 600
5	3D HNCO	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 600
6	3D CC(CO)NH	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 600
7	3D H(CCO)NH	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 600
8	3D HCCH-COSY	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 600
9	2D 1H-15N HSQC	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 600
10	2D 1H-13C HSQC	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 600
11	2D (HB)CB(CGCD)HD	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 600
12	2D (HB)CB(CGCDCE)HE	0.8 mM [U-99% 13C; U-99% 15N] Cold shock protein A, 50 mM potassium phosphate, 50 mM sodium chloride, 0.1 % sodium azide, 1 mM DSS	93% H2O/7% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Varian	INOVA	900

NMR Refinement
Method	Details	Software
semi-autometed noe assignment, simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	CcpNmr Analysis		Vranken, Boucher, Stevens, Fogh, Pajon, Llinas, Ulrich, Markley, Ionides, Laue
3	structure calculation	ARIA	2.3.1	Rieping, Habeck, Bardiaux, Bernard, Malliavin, Nilges
4	refinement	CNS	1.21	Brunger

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.