Experiment: 5WYO

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate	90% H2O/10% D2O	180 mM	3.0	1 atm	298	Bruker AVANCE III 600
2	3D HNCO	2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate	90% H2O/10% D2O	180 mM	3.0	1 atm	298	Bruker AVANCE III 700
3	3D HNCA	2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate	90% H2O/10% D2O	180 mM	3.0	1 atm	298	Bruker AVANCE III 700
4	3D CBCA(CO)NH	2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate	90% H2O/10% D2O	180 mM	3.0	1 atm	298	Bruker AVANCE III 700
5	3D HNCACB	2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate	90% H2O/10% D2O	180 mM	3.0	1 atm	298	Bruker AVANCE III 700
6	3D HBHA(CO)NH	2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate	90% H2O/10% D2O	180 mM	3.0	1 atm	298	Bruker AVANCE III 700
7	3D HCCH-TOCSY	2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate	90% H2O/10% D2O	180 mM	3.0	1 atm	298	Bruker AVANCE III 700
8	3D HCCH-COSY	2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate	90% H2O/10% D2O	180 mM	3.0	1 atm	298	Bruker AVANCE III 700
9	3D 1H-15N NOESY	2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate	90% H2O/10% D2O	180 mM	3.0	1 atm	298	Bruker AVANCE III 700
10	3D 1H-13C NOESY	2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate	90% H2O/10% D2O	180 mM	3.0	1 atm	298	Bruker AVANCE III 700
11	3D 13C/15N-filtered 13C-edited NOESY	2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate	90% H2O/10% D2O	180 mM	3.0	1 atm	298	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE III	700
3	Bruker	AVANCE III	800

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	peak picking	NMRView		Johnson, One Moon Scientific

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.