Macromolecular dictionary (mmCIF) version 2.0.09

Category STRUCT_SHEET_HBOND

Name:
'struct_sheet_hbond'

Description:

   Data items in the STRUCT_SHEET_HBOND category record details
   about the hydrogen bonding between residue ranges in a beta-
   sheet. It is necessary to treat hydrogen bonding independently
   of the designation of ranges, because the hydrogen bonding may
   begin in different places for the interactions of a given strand
   with the one preceding it and the one following it in the sheet.

Examples:

Example 1 - simple beta-barrel.

 
    loop_
    _struct_sheet_hbond.sheet_id
    _struct_sheet_hbond.range_id_1
    _struct_sheet_hbond.range_id_2
    _struct_sheet_hbond.range_1_beg_label_seq_id
    _struct_sheet_hbond.range_1_beg_label_atom_id
    _struct_sheet_hbond.range_2_beg_label_seq_id
    _struct_sheet_hbond.range_2_beg_label_atom_id
    _struct_sheet_hbond.range_1_end_label_seq_id
    _struct_sheet_hbond.range_1_end_label_atom_id
    _struct_sheet_hbond.range_2_end_label_seq_id
    _struct_sheet_hbond.range_2_end_label_atom_id
     sheet_1  strand_a  strand_b   11  N   30  O   19  O   40  N
     sheet_1  strand_b  strand_c   31  N   50  O   39  O   60  N
     sheet_1  strand_c  strand_d   51  N   70  O   59  O   80  N
     sheet_1  strand_d  strand_e   71  N   90  O   89  O  100  N
     sheet_1  strand_e  strand_f   91  N  110  O   99  O  120  N
     sheet_1  strand_f  strand_g  111  N  130  O  119  O  140  N
     sheet_1  strand_g  strand_h  131  N  150  O  139  O  160  N
     sheet_1  strand_h  strand_a  151  N   10  O  159  O  180  N

Example 2 - five stranded mixed-sense sheet with one two-piece strand.

 
    loop_
    _struct_sheet_hbond.sheet_id
    _struct_sheet_hbond.range_id_1
    _struct_sheet_hbond.range_id_2
    _struct_sheet_hbond.range_1_beg_label_seq_id
    _struct_sheet_hbond.range_1_beg_label_atom_id
    _struct_sheet_hbond.range_2_beg_label_seq_id
    _struct_sheet_hbond.range_2_beg_label_atom_id
    _struct_sheet_hbond.range_1_end_label_seq_id
    _struct_sheet_hbond.range_1_end_label_atom_id
    _struct_sheet_hbond.range_2_end_label_seq_id
    _struct_sheet_hbond.range_2_end_label_atom_id
     sheet_2  strand_a   strand_b    20  N  119  O  18  O  111  N
     sheet_2  strand_b   strand_c   110  N   33  O 118  N   41  O
     sheet_2  strand_c   strand_d1   38  N   52  O  40  O   50  N
     sheet_2  strand_c   strand_d2   30  N   96  O  36  O   90  N
     sheet_2  strand_d1  strand_e    51  N   80  O  51  O   80  N
     sheet_2  strand_d2  strand_e    91  N   76  O  97  O   70  N

Category groups:
    inclusive_group
    struct_group
Category keys:
    _struct_sheet_hbond.sheet_id
    _struct_sheet_hbond.range_id_1
    _struct_sheet_hbond.range_id_2

Mandatory category: no

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Crystallographic Information Framework

Macromolecular dictionary (mmCIF) version 2.0.09

Category STRUCT_SHEET_HBOND

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData