Acta Crystallographica Section F
Acta Crystallographica
Section F STRUCTURAL BIOLOGY COMMUNICATIONS

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data for structural and crystallization communications - example

Example: Presentation of Ramachandran plot data

Example 1: An enzyme is a single chain of 300 residues. A Ramachandran plot of main chain torsion angles shows that 88% of the residues are in most favored (MF) regions, 9% are in additionally allowed (AA) regions, 2% in generously allowed (GA), and 1% in disallowed (D) regions.

In this example, the Ramachandran plot is calculated over the main chain, for which the sequence limits (referenced by the label 'HD') will be found elsewhere in the file (in the PDBX_SEQUENCE_RANGE category).

loop_
    _pdbx_feature_sequence_range.id
    _pdbx_feature_sequence_range.seq_range_id
    _pdbx_feature_sequence_range.feature_name
    _pdbx_feature_sequence_range.feature_identifier
    _pdbx_feature_sequence_range.feature_assigned_by
    _pdbx_feature_sequence_range.feature_citation_id
    _pdbx_feature_sequence_range.feature
    _pdbx_feature_sequence_range.feature_type
       1  HD  'Ramachandran plot'  'Most favored'           88  PROCHECK   pro value
       2  HD  'Ramachandran plot'  'Additionally allowed'   9   PROCHECK   pro value
       3  HD  'Ramachandran plot'  'Generously allowed'     2   PROCHECK   pro value
       4  HD  'Ramachandran plot'  'Disallowed'             1   PROCHECK   pro value

The items in gray (_pdbx_feature_sequence_range.id and _pdbx_feature_sequence_range.feature_type) are identifiers and qualifiers needed to preserve the mmCIF data structure, and are auto-generated during the deposition procedure.

How this example will appear in the journal

Ramachandran plot analysis
   Most favoured regions (%)
   Additionally allowed regions (%)
   Generously allowed regions (%)
   Disallowed regions (%)

88
9
2
1

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