Experiment: 5IX9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C NOESY aliphatic	20 mM TRIS, 50 mM sodium chloride, 2 mM CaCl2, 2 mM MgCl2, 3 mM 13C MpAFP_RINM	90% H2O/10% D2O	50 mM	6.5	1 atm	30	Varian INOVA 600
2	3D 1H-13C NOESY aromatic	20 mM TRIS, 50 mM sodium chloride, 2 mM CaCl2, 2 mM MgCl2, 3 mM 13C MpAFP_RINM	90% H2O/10% D2O	50 mM	6.5	1 atm	30	Varian INOVA 600
3	2D 1H-15N HSQC	20 mM TRIS, 50 mM sodium chloride, 2 mM CaCl2, 2 mM MgCl2, 3 mM 13C MpAFP_RINM	90% H2O/10% D2O	50 mM	6.5	1 atm	30	Varian INOVA 600
5	3D HNCACB	20 mM TRIS, 50 mM sodium chloride, 2 mM CaCl2, 2 mM MgCl2, 3 mM 13C MpAFP_RINM	90% H2O/10% D2O	50 mM	6.5	1 atm	30	Varian INOVA 600
8	3D CBCA(CO)NH	20 mM TRIS, 50 mM sodium chloride, 2 mM CaCl2, 2 mM MgCl2, 3 mM 13C MpAFP_RINM	90% H2O/10% D2O	50 mM	6.5	1 atm	30	Varian INOVA 600
7	3D HNCO	20 mM TRIS, 50 mM sodium chloride, 2 mM CaCl2, 2 mM MgCl2, 3 mM 13C MpAFP_RINM	90% H2O/10% D2O	50 mM	6.5	1 atm	30	Varian INOVA 600
6	3D HCCH-TOCSY	20 mM TRIS, 50 mM sodium chloride, 2 mM CaCl2, 2 mM MgCl2, 3 mM 13C MpAFP_RINM	90% H2O/10% D2O	50 mM	6.5	1 atm	30	Varian INOVA 600
4	3D HCCH-COSY	20 mM TRIS, 50 mM sodium chloride, 2 mM CaCl2, 2 mM MgCl2, 3 mM 13C MpAFP_RINM	90% H2O/10% D2O	50 mM	6.5	1 atm	30	Varian INOVA 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
na		ARIA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
2	refinement	ARIA		Linge, O'Donoghue and Nilges
6	structure calculation	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	chemical shift assignment	Analysis		CCPN
4	collection	VNMR		Varian
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.