guidelines for NMR
Standard experimental tables for biological NMR
Each NMR structural article will normally include a standard experimental
table as shown below.
A template for the tables can be found in our Word template at
https://journals.iucr.org/services/wordstyle.html.
Helpful notes and/or examples are given in the second column.
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Distance constraints
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Total NOE
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Intra-residue
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Inter-residue
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Sequential (|i - j|
= 1)
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Non-sequential (|i - j|
>1)
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Include as appropriate
for complexes
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Medium range (|i - j|
< 4)
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Long range (|i - j|
= > 5)
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Intermolecular
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Include protein-nucleic
acid intermolecular as appropriate
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Hydrogen bond constraints
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Total dihedral angle restraints
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Protein
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φ
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ψ
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Nucleic acid
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Include as appropriate
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Base pair
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Sugar pucker
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Backbone
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Based on A-form geometry
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Residual dipolar coupling (RDC) constraints
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Include if used
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Total
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Qfree
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Structure statistics
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Violations (mean and s.d.)
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Distance constraints (Å)
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Dihedral angle constraints (°)
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Max. dihedral angle violation (°)
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Max. distance constraint violation (Å)
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Deviations from idealized geometry
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Bond lengths (Å)
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Bond angles (°)
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Impropers (°)
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Average pairwise r.m.s. deviation (Å)
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Please indicate the
number of structures used in r.m.s. deviation calculations
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Protein
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Heavy atoms
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Backbone
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Nucleic acid
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Include as appropriate
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All nucleic acid heavy atoms
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Nucleic acid binding site
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All nucleotides
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e.g.
special parts, apical, tetraloop, symmetric bulge
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Complex
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All complex heavy atoms (C, N, O, P)
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Protein and nucleic acid heavy atoms
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Ramachandran plot
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Cite the source of
restraints/definitions
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Favoured regions (%)
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Outliers (%)
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Unmodelled/incomplete
residues (%)
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