XmlmmCIF equivalent: phasing_set
Data items in the PHASING_SET category record details about
the data sets used in a phasing experiment. A given data set
may be used in a number of different ways; for instance, a
single data set could be used both as an isomorphous derivative
and as a component of a multi-wavelength calculation. This
category establishes identifiers for each data set, and permits
the archiving of a subset of experimental information for each
data set (cell constants, wavelength, temperature, etc.)
This and related categories of data items are provided so that
derivative intensity and phase information can be stored in
the same data block as the information for the refined
structure.
If it is deemed desirable to archive all possible experimental
information for each data set (raw data sets, crystal growth
conditions, etc.) those data items should be recorded in a
separate data block.
XmlmmCIF equivalent: phasing_set/cell_angle_alpha
Unit-cell angle alpha in degrees of the data set.
XmlmmCIF equivalent: phasing_set/cell_angle_beta
Unit-cell angle beta in degrees of the data set.
XmlmmCIF equivalent: phasing_set/cell_angle_gamma
Unit-cell angle gamma in degrees of the data set.
XmlmmCIF equivalent: phasing_set/cell_length_a
Unit-cell length a corresponding to the data set.
XmlmmCIF equivalent: phasing_set/cell_length_b
Unit-cell length b corresponding to the data set.
XmlmmCIF equivalent: phasing_set/cell_length_c
Unit-cell length c corresponding to the data set.
XmlmmCIF equivalent: phasing_set/detector_specific
The particular radiation detector. In general this will be a
manufacturer, description, model number or some combination of
these.
XmlmmCIF equivalent: phasing_set/detector_type
The general class of the radiation detector.
XmlmmCIF equivalent: phasing_set/radiation_source_specific
The particular source of radiation. In general this will be a
manufacturer, description, or model number (or some combination
of these) for laboratory sources and an institution name and
beamline name for synchrotron sources.
XmlmmCIF equivalent: phasing_set/radiation_wavelength
The mean wavelength of radiation at which this data set was
measured.
XmlmmCIF equivalent: phasing_set/temp
The temperature in kelvins at which the data set was
measured.
XmlmmCIF equivalent: phasing_set/id
The value of _phasing_set.id must uniquely identify
a record in the PHASING_SET list.
Note that this item need not be a number; it can be any unique
identifier.