One solution from Ian Tickle:
Use the CALC option in SFTOOLS to add the phase shift, i.e. 180*l for
(0, 0, 1/2) and
A'=Acos(180*l), B'=Bcos(180*l), C'=C, D'=D for HL coefficients.
I have not tried it, but I think it should work.
Another more general solution:
Build crude models in the maps. The model can be very crude for this
purpose. Shift the origins of your pdb file using MOLEMAN. Calculate
a map from your origin shifted pdb file using SFALL. Now you can
shift the origins of your experimental phases by RESOLVE or
CPHASEMATCH using the phases derived from the origin shifted pdb as
the reference. Now the reference phases and experimental phases have
the same cell constants and space group, the resulting origin shifted
experimental phases will not be distorted.
-- Jianghai
On Jun 6, 2008, at 12:01 PM, Jianghai Zhu wrote:
Hi All,
I have a data set with experimental phases. I would like to shift
the origin of the phases so that it matches the origin of another
data set and phases, which has different cell constants. Any
suggestion of what tools has the ability to do this? i.e. shift the
origin by (0.0, 0.0, 0.5). Thanks.
-- Jianghai
