XmlmmCIF equivalent: exptl_crystal
Data items in the EXPTL_CRYSTAL category record details about
experimental measurements on the crystal or crystals used,
such as shape, size, density, and so on.
XmlmmCIF equivalent: exptl_crystal/F_000
The effective number of electrons in the crystal unit cell
contributing to F(000). It may contain dispersion contributions,
and is calculated as
F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^
f~r~ = real part of the scattering factors at theta = 0
f~i~ = imaginary part of the scattering factors at theta = 0
XmlmmCIF equivalent: exptl_crystal/colour
The colour of the crystal.
XmlmmCIF equivalent: exptl_crystal/density_Matthews
The density of the crystal, expressed as the ratio of the
volume of the asymmetric unit to the molecular mass of a
monomer of the structure, in units of angstroms^3^ per dalton.
Ref: Matthews, B. W. (1960). J. Mol. Biol., 33, 491-497
XmlmmCIF equivalent: exptl_crystal/density_diffrn
Density values calculated from crystal cell and contents. The
units are megagrams per cubic metre (grams per cubic centimetre).
XmlmmCIF equivalent: exptl_crystal/density_meas
Density values measured using standard chemical and physical
methods. The units are megagrams per cubic metre (grams per
cubic centimetre).
XmlmmCIF equivalent: exptl_crystal/density_meas_temp
The temperature in kelvins at which _exptl_crystal.density_meas
was determined.
XmlmmCIF equivalent: exptl_crystal/density_method
The method used to measure _exptl_crystal.density_meas.
XmlmmCIF equivalent: exptl_crystal/density_percent_sol
Density value P calculated from crystal cell and contents,expressed as percent solvent.
P = 1 - (1.23 N MMass) / V
N = the number of molecules in the unit cell
MMass = the molecular mass of each molecule (gm/mole)
V = the volume of the unit cell (A^3^)
1.23 = the evaluated conversion factor:
(0.74 cm^3^/gm^3^) (10^24^ A^3^/cm^3^)
--------------------------------------------------------
(6.02*10^23^) moles/molecule
where 0.74 is an assumed value for the partial specific volume of the molecule
XmlmmCIF equivalent: exptl_crystal/description
A description of the quality and habit of the crystal.
Dimensional data are better placed in the data items in the
EXPTL_CRYSTAL_FACE category.
XmlmmCIF equivalent: exptl_crystal/pdbx_crystal_image_format
The image format for the file containing the image of crystal specified
as an RFC2045/RFC2046 mime type.
XmlmmCIF equivalent: exptl_crystal/pdbx_crystal_image_url
The URL for an a file containing the image of crystal.
XmlmmCIF equivalent: exptl_crystal/preparation
Details of crystal growth and preparation of the crystal (e.g.
mounting) prior to the intensity measurements.
XmlmmCIF equivalent: exptl_crystal/size_max
The maximum dimension of the crystal. This item may appear in a
list with _exptl_crystal.id if multiple crystals are used in the
experiment.
XmlmmCIF equivalent: exptl_crystal/size_mid
The medial dimension of the crystal. This item may appear in a
list with _exptl_crystal.id if multiple crystals are used in the
experiment.
XmlmmCIF equivalent: exptl_crystal/size_min
The minimum dimension of the crystal. This item may appear in a
list with _exptl_crystal.id if multiple crystals are used in the
experiment.
XmlmmCIF equivalent: exptl_crystal/size_rad
The radius of the crystal, if the crystal is a sphere or a
cylinder. This item may appear in a list with _exptl_crystal.id
if multiple crystals are used in the experiment.
XmlmmCIF equivalent: exptl_crystal/id
The value of _exptl_crystal.id must uniquely identify a record in
the EXPTL_CRYSTAL list.
Note that this item need not be a number; it can be any unique
identifier.