Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category PHASING_MIR_DER_SITE

Name:
'phasing_MIR_der_site'

Description:

   Data items in the PHASING_MIR_DER_SITE category record details
   about the heavy-atom sites in an MIR phasing experiment.

   This list may contain information from a number of different
   derivatives; _phasing_MIR_der_site.der_id indicates to which
   derivative a given record corresponds. (A derivative in this
   context does not necessarily equate with a data set; see the
   definition of the PHASING_MIR_DER category for a
   discussion of the meaning of derivative.)

Example:

Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with occupancies converted from electrons to fractional. 
 
    loop_
    _phasing_MIR_der_site.der_id
    _phasing_MIR_der_site.id
    _phasing_MIR_der_site.atom_type_symbol
    _phasing_MIR_der_site.occupancy
    _phasing_MIR_der_site.fract_x
    _phasing_MIR_der_site.fract_y
    _phasing_MIR_der_site.fract_z
    _phasing_MIR_der_site.B_iso
     KAu(CN)2  1  Au  0.40  0.082  0.266  0.615  33.0
     KAu(CN)2  2  Au  0.03  0.607  0.217  0.816  25.9
     KAu(CN)2  3  Au  0.02  0.263  0.782  0.906  15.7
     K2HgI4    1  Hg  0.63  0.048  0.286  0.636  33.7
     K2HgI4    2  Hg  0.34  0.913  0.768  0.889  36.7
     K2HgI4    3  Hg  0.23  0.974  0.455  0.974  24.2
     K2HgI4    4  Hg  0.28  0.903  0.836  0.859  14.7
     K2HgI4    5  Hg  0.07  0.489  0.200  0.885   6.4
     K2HgI4    6  Hg  0.07  0.162  0.799  0.889  32.9
     K3IrCl6   1  Ir  0.26  0.209  0.739  0.758  40.8
     K3IrCl6   2  Ir  0.05  0.279  0.613  0.752  24.9


Category groups:
    inclusive_group
    phasing_group
Category keys:
    _phasing_MIR_der_site.der_id
    _phasing_MIR_der_site.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.