Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category ATOM_SITES

Name:
'atom_sites'

Description:

   Data items in the ATOM_SITES category record details about
   the crystallographic cell and cell transformations, which are
   common to all atom sites.

Example:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. 
 
    _atom_sites.entry_id                   '5HVP'
    _atom_sites.Cartn_transform_axes
                         'c along z, astar along x, b along y'
    _atom_sites.Cartn_transf_matrix[1][1]  58.39
    _atom_sites.Cartn_transf_matrix[1][2]   0.00
    _atom_sites.Cartn_transf_matrix[1][3]   0.00
    _atom_sites.Cartn_transf_matrix[2][1]   0.00
    _atom_sites.Cartn_transf_matrix[2][2]  86.70
    _atom_sites.Cartn_transf_matrix[2][3]   0.00
    _atom_sites.Cartn_transf_matrix[3][1]   0.00
    _atom_sites.Cartn_transf_matrix[3][2]   0.00
    _atom_sites.Cartn_transf_matrix[3][3]  46.27
    _atom_sites.Cartn_transf_vector[1]      0.00
    _atom_sites.Cartn_transf_vector[2]      0.00
    _atom_sites.Cartn_transf_vector[3]      0.00


Category groups:
    inclusive_group
    atom_group
Category key:
    _atom_sites.entry_id

Mandatory category: no


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.