Experiment: 5H7P

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC aliphatic	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
2	2D 1H-13C HSQC aromatic	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
3	2D 1H-15N HSQC	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Varian Unity Inova 600
4	3D CBCA(CO)NH	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
5	3D HNCO	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
6	3D HNCA	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
7	3D HNCACB	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
8	3D HN(CO)CA	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
9	3D 1H-13C NOESY aliphatic	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
10	3D 1H-15N NOESY	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
11	3D HCCH-TOCSY	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
12	3D HNCO	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
13	3D HNCACB	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
14	3D CBCA(CO)NH	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
15	3D HCCH-TOCSY	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
16	3D 13C-F1 edited NOESY	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800
17	3D 13C-F1 edited NOESY	25 mM NA- sodium phosphate-1, 100 mM NA- sodium chloride-2, 5 mM [U-100% 2H] DTT-3, 10 % [U-100% 2H] D2O-4, 0.02 % NA- sodium azide-5	90% H2O/10% D2O	175 mM	7.0	ambient atm	293	Bruker AVANCE 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Varian	Unity Inova	600

NMR Refinement
Method	Details	Software
simulated annealing		XPLOR-NIH

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	chemical shift assignment	Sparky	Sparky 3	T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco
2	refinement	XPLOR-NIH		C.D. Schwieters, J.J. Kuszewski, N. Tjandra and G.M. Clore, "The Xplor-NIH NMR Molecular Structure Determination Package," J. Magn. Res., 160, 66-74 (2003).

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.