*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
If the only thing you're giving CNS is the pdb file, and you let it
generate the indices for the Fcs, there is likely no way to control
which orientation of the reciprocal lattice it'll come up with.
If in addition you give it a file with hkl values, the resulting
Fcs should be consistent with the axes defined by that file. There
must be something different about the way you're calculating Fcs if
that's not what you observe.
Ron
On Wed, 29 Mar 2006, William Scott wrote:
My main point is that if you simply take a pdb file from say a hexagonal
crystal, put it into a trigonal cell, use (eg) CNS to calculate Fcalcs, there
is no way to know in advance which way to index a native data set that never
sees or knows about any of this.
