Ask Kevn Cowtan for his newest csymmatch ( or is it in ccp4.6.3?)
csymmatch -pdbin-ref sol1.pdb -pdbin sol2.pdb
It checks origins as well as moving sol2 to the closest symmetry copy of
sol1.pdb
A brilliant program - should be part of many many pipelines..
Eleanor
Martyn Winn wrote:
reforigin
http://www.ccp4.ac.uk/dist/html/reforigin.html
Does exactly what you want, but requires that the 2 PDB files have the
same atoms - the CAONLY option can help with missing atoms, but it still
won't work unless you have mutated your search model to the target
sequence.
solution_check
A utility from the Balbes package, included as a stand-alone binary in
the latest ccp4.
Alternative origins are documented in:
http://www.ccp4.ac.uk/dist/html/alternate_origins.html
HTH
Martyn
On Mon, 2010-01-18 at 11:47 +0900, Francois Berenger wrote:
Hello,
1) In the case I know the true structure (I am verifying I use Phaser
correctly), is there a program to do so?
Some other questions, if I am to write this program by myself:
2) is there a list somewhere of the translation ambiguities for
each spacegroup?
For example, in P1 it would say me any translation on any axis
is fine.
3) is there a list of permissible origins for each space group?
For example, in P212121 it would say me there are 8 possible choices
and list them for me.
I already know of symop.lib, but I don't think it has some of the
information I am looking for.
I also know the csymmatch example program of the clipper library, it
does part of what I intend to do.
Thanks a lot,
Francois.
