[chimerax-users] save symmetry information to cif header

[Tom Goddard]

Hi Pranav,

  ChimeraX currently does not write out the assembly position matrices when saving mmCIF (.cif) or PDB (.pdb) format files.  But it probably could be added.  We have that as a feature request

	https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/6538 <https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/6538>

Here is how I'd envision that working.  You use the ChimeraX sym command to make symmetric copies of the asymmetric unit, then you save in mmCIF format.  It would write the mmCIF tables pdbx_struct_assembly, pdbx_struct_assembly_gen, pdbx_struct_oper_list to encode the positions of the symmetric copies.  I don't know of other software that reads these tables except for ChimeraX.  When you opened the written mmcif file in ChimeraX you would be able to to reproduce the symmetry with a command like "sym #1 assembly 1".

  Is that what you had in mind?

	Tom


> On Sep 8, 2022, at 5:44 AM, Pranav Shah via ChimeraX-users <chimerax-users at cgl.ucsf.edu> wrote:
> 
> Hi Team,
> 
> Is it possible to insert BIOMT like fields into the asymmetric unit of
> a symmetric molecule when saving the coordinates as a cif file?
> Best,
> Pranav
> --
> Pranav Shah
> Postdoctoral Research Fellow.
> 
> Division of Structural Biology,
> Wellcome Trust Centre for Human Genetics,
> University of Oxford,
> Roosevelt Drive, Oxford OX3 7BN,
> UK
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