When retrieving F/I/sigF data from an anomalous file, a group of F+/F-
(or I+/I- or sigF+/sigF-) is constructed.
For any reflection for which mapping into the CCP4 reciprocal ASU does
not require an inversion, the F is copied into F+. If an inversion is
required, it is copied into F-.
Therefore it correctly handles files in arbitrary order and arbitrary
location in reciprocal space. It handles cases where both, one or
neither reflection are present. The opposites can even be different
symmetry equivalents.
sigIs on anomalous Is currently get the wrong column type, but that is a
trivial cad job to fix. I'll code it properly when I have time.
Eleanor Dodson wrote:
How do you solve the anomalous data Q - this might be useful for SHELX
too - the reflections do not have to follow each other, or I believe
even by hkl and -h -k -l; they can be a symmetry equivalent..
E
Kevin Cowtan wrote:
Here's an updated version of cns2mtz. The new version automatically
merges anomalous data, generates a full set of CCP4-style free sets
from the CNS test column, completes the data (unless you tell it not
to), and can take the cell and spacegroup information from a pdb file
as well as from the command line.
It converts every file I have automatically, but I haven't tested the
output extensively. More testing would be good. Mail me with any
problems.
x86 Linux binary available from here:
http://www.ysbl.york.ac.uk/~cowtan/cns2mtz/cns2mtz.html
