Mass: 3165.622 Da / Num. of mol.: 3 / Mutation: G8A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Influenza A virus / Strain: A/Hong Kong/1035/1998(H1N1) / Plasmid: pET11a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q91IJ0
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR Details: The 3-conformer ensemble for the G8A mutant of the hemagglutinin fusion peptide refined with chemical shift dihedral restraints, RDCs and NOEs.
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
2D 1H-13C HSQC
1
2
1
2D 1H-15N HSQC
1
3
1
3D HNCA
1
4
1
3D 1H-15N NOESY
1
5
1
2D 1H-1H NOESY
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Sample preparation
Details
Contents: 0.3-0.6 mM [U-100% 13C; U-100% 15N] Hemagglutinin Fusion Peptide G8A mutant, 25 mM TRIS, 130-160 mM [U-100% 2H] DPC, 93% H2O/7% D2O Solvent system: 93% H2O/7% D2O
Method: simulated annealing / Software ordinal: 1 Details: THE ENTRY CONSISTS OF 20 SETS OF 3 MODELS, WHERE EACH INDIVIDUAL SET REPRESENTS THREE CONFORMERS THAT ARE IN FAST EXCHANGE WITH ONE ANOTHER, AND EACH SET OF THREE WHEN TAKEN TOGETHER AT ...Details: THE ENTRY CONSISTS OF 20 SETS OF 3 MODELS, WHERE EACH INDIVIDUAL SET REPRESENTS THREE CONFORMERS THAT ARE IN FAST EXCHANGE WITH ONE ANOTHER, AND EACH SET OF THREE WHEN TAKEN TOGETHER AT POPULATIONS OF 15% (CHAIN A), 42.5% (CHAIN B) AND 42.5% (CHAIN C) SATISFIES THE EXPERIMENTAL DATA.
NMR constraints
NOE constraints total: 316 / NOE intraresidue total count: 118 / NOE long range total count: 22 / NOE medium range total count: 92 / NOE sequential total count: 84 / Protein chi angle constraints total count: 0 / Protein other angle constraints total count: 0 / Protein phi angle constraints total count: 20 / Protein psi angle constraints total count: 20
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 480 / Conformers submitted total number: 20 / Maximum lower distance constraint violation: 0.35 Å / Maximum upper distance constraint violation: 0.35 Å
NMR ensemble rms
Distance rms dev error: 0.045 Å
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