5LG9

Structure of PfIMP2 (Immune Mapped Protein 2 from Plasmodium falciparum) - an antigenic protein

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.5 mM [U-13C; U-15N] PfIMP2, 50 mM HEPES, 150 mM sodium chloride, 1 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	150 mM NaCl mM	7.5	1 atm	303	Bruker AvanceII 600
2	3D CBCA(CO)NH	1.5 mM [U-13C; U-15N] PfIMP2, 50 mM HEPES, 150 mM sodium chloride, 1 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	150 mM NaCl mM	7.5	1 atm	303	Bruker AvanceII 600
3	3D HNCACB	1.5 mM [U-13C; U-15N] PfIMP2, 50 mM HEPES, 150 mM sodium chloride, 1 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	150 mM NaCl mM	7.5	1 atm	303	Bruker AvanceII 600
4	3D HNCO	1.5 mM [U-13C; U-15N] PfIMP2, 50 mM HEPES, 150 mM sodium chloride, 1 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	150 mM NaCl mM	7.5	1 atm	303	Bruker AvanceII 600
5	3D HN(CO)CA	1.5 mM [U-13C; U-15N] PfIMP2, 50 mM HEPES, 150 mM sodium chloride, 1 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	150 mM NaCl mM	7.5	1 atm	303	Bruker AvanceII 600
6	3D HBHA(CO)NH	1.5 mM [U-13C; U-15N] PfIMP2, 50 mM HEPES, 150 mM sodium chloride, 1 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	150 mM NaCl mM	7.5	1 atm	303	Bruker AvanceII 600
7	3D HCCH-TOCSY	1.5 mM [U-13C; U-15N] PfIMP2, 50 mM HEPES, 150 mM sodium chloride, 1 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	150 mM NaCl mM	7.5	1 atm	303	Bruker AvanceII 600
8	3D H(CCO)NH	1.5 mM [U-13C; U-15N] PfIMP2, 50 mM HEPES, 150 mM sodium chloride, 1 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	150 mM NaCl mM	7.5	1 atm	303	Bruker AvanceII 600
9	3D 1H-15N NOESY	1.5 mM [U-13C; U-15N] PfIMP2, 50 mM HEPES, 150 mM sodium chloride, 1 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	150 mM NaCl mM	7.5	1 atm	303	Bruker AvanceII 800
10	3D 1H-13C NOESY aliphatic	1.5 mM [U-13C; U-15N] PfIMP2, 50 mM HEPES, 150 mM sodium chloride, 1 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	150 mM NaCl mM	7.5	1 atm	303	Bruker AvanceII 800
11	3D 1H-13C NOESY aromatic	1.5 mM [U-13C; U-15N] PfIMP2, 50 mM HEPES, 150 mM sodium chloride, 1 mM DTT, 0.02 % sodium azide	90% H2O/10% D2O	150 mM NaCl mM	7.5	1 atm	303	Bruker AvanceII 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AvanceII	600
2	Bruker	AvanceII	800

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	20
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.
2	structure calculation	ARIA		Linge, O'Donoghue and Nilges
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
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.