Hello,
thank you very much for the different answers.
In order to close the discussion, the solution is to expand first
the I213 asymmetric unit to a full I213 unit
cell contents (24 asu, 12 from the rotational symmetry and 12 from
the body-centering) using pdbse
If you can transform the coordinates correctly, then Pointless can transform
the data to match, using the coordinates as reference
pointless < On 17 May 2018, at 12:39, Eleanor Dodson
> <176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote:
>
> Yes - here is a bit of the output from reindexing
Yes - here is a bit of the output from reindexing a set of H32 data to C2
It tells you this and issues some warnings!
You are changing the symmetry of merged data are you SURE you know
what you are doing
$TEXT:Warning: $$ comment $$
WARNING: ** Symmetry change of merged data
Hi Wim,
I would use pdbset and the I213 symops to generate 23 copies of the ASU
contents, and append them to the existing I213 PDB file. The resulting P1 PDB
file has the same cell constants as the I213 one.
But that's probably not what you want?
Kay
On Tue, 15 May 2018 10:51:15 +0200, Wim Bu
Well - if you use reindex to change the reflections from I213 to P1 the log
file gives the rotation matrix need to convert I213 coordinates using the
same convention.
There are various clever inputs to reindex which allow you to do this
Then you can use
pdbset xyzin I213.pdb xyzout P1.pdb givin
Hello,
does anybody have a script which transforms the pdb file of a
structure in I-centred I213 into a pdb file based on the
corresponding primitive P1 unit cell ? A rotation matrix would also
do which uses the matrix of the transformation from one coordinate
system
