Re: [ccp4bb] isymop reference for ISYM column in MTZ files

[Robbie Joosten]

If I understand the documentation correctly (https://www.ccp4.ac.uk/html/mtzformat.html), it refers to the symmetry operations as they are stored in the header of the MTZ file. So the source of the MTZ file might make a difference. The safest way of using this data is to follow the header and not some implied order.

HTH,

Robbie

On 15 Mar 2024 04:59, "Hekstra, Doeke Romke" <doeke_heks...@harvard.edu> wrote:

Hi,

 

I would like to be sure about which symmetry operation the M/ISYM column in an MTZ file is referring to. Is it correct that this matches the order in CCP4’s /lib/data/syminfo.lib (at least when this order is unique—it is not always so)? Would anyone know why the order in one of my favorite websites (http://img.chem.ucl.ac.uk/sgp/large/sgp.htm) happens to often be different?

 

Thank you,

Doeke

 

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Doeke Hekstra

Assistant Professor of Molecular & Cellular Biology, and of Applied Physics (SEAS),

Director of Undergraduate Studies, Chemical and Physical Biology

Center for Systems Biology, Harvard University

52 Oxford Street, NW311

Cambridge, MA 02138

Office:    617-496-4740

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