Experiment: 6SZC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
2	3D HNCACB	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
3	3D CBCA(CO)NH	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
4	3D HNCA	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
5	3D HNHA	20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
6	3D HN(CO)CA	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
7	3D HNCO	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
8	HN(CA)CO	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
9	3D C(CO)NH	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
10	3D HCCH-TOCSY	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
11	15N TOCSY-HSQC	20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
13	15N NOESY-HSQC	20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
14	13C NOESY-HSQC	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
15	13C NOESY-HSQC aromatic	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
16	15N NOESY-HSQC	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian INOVA 900
17	13C NOESY-HSQC	20 mg/mL [U-13C; U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	90% H2O/10% D2O	70 mM	7.5	1 atm	293	Varian INOVA 900
18	2D 1H-15N HSQC	20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	100% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
19	2D 1H-1H TOCSY	20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	100% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600
20	2D 1H-1H NOESY	20 mg/mL [U-15N] CshA_RD13, 50 mM sodium chloride, 20 mM potassium phosphate	100% D2O	70 mM	7.5	1 atm	293	Varian VNMRS 600

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

NMR Refinement
Method	Details	Software
simulated annealing	standard ARIA calculation and water refinement protocol	ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CcpNmr Analysis		CCPN
2	structure calculation	ARIA		Linge, O'Donoghue and Nilges
4	peak picking	CcpNmr Analysis		CCPN

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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6SZC

NMR structure of repeat domain 13 of the fibrillar adhesin CshA from Streptococcus gordonii.