[phenixbb] isomorphous difference map

[Nathaniel Echols]

On Fri, Feb 18, 2011 at 12:09 PM, Jason <phenix.upitt at gmail.com> wrote:
> I have two data sets, one  for apo form and the other is co-crystalized with
> ligandl. Both data sets has P1211 space group; resolution is about
> ~3.5Angstrom.
> Unit cell:
> Apo:     105.22, 266.26, 110.63       90.00, 108.12, 90.00
> Ligand: 104.60, 264.74, 109.98,      90.00, 106.33, 90.00
>
> When I try to create an isomorphous difference map using phenix GUI, an
> error message pops up: crystal symmetry mismatch between different files.
> Anyone could tell me what's the problem and how to solve it?

Those are definitely going to be considered non-isomorphous by CCTBX's
(relatively strict) criteria.  However, if the space group is the
same, there's no reason why it can't have an option to allow these
differences.  I'll add an option for this if Pavel doesn't beat me to
it.

For now, I guess you could try cheating and use the reflection file
editor to change the unit cell for one of these files to match the
other.  In either case, I'm not sure how useful the map is going to
be, however - hopefully someone more experienced can comment.

-Nat