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