[buster-discuss] mtz file with cell constants from two files in the header

Clemens Vonrhein vonrhein at globalphasing.com
Wed Aug 17 08:27:42 CEST 2011

Dear Sabine,

On Wed, Aug 17, 2011 at 08:19:28AM +0200, Sabine Schneider wrote:
> I want to refine my model against a mtz file where I copied the FreeR 
> flag using import (or scala) from a second data set.

That sounds right - although I tend to use

  cad hklin1 data.mtz hklin2 free.mtz hklout data_free.mtz <<e
  LABI FILE 2 E1=FreeR_flag

(this ensures that the overall and HKL cell is taken from your data
and not from the test-set MTZ file). Then I use

  uniqueify -f FreeR_flag data_free.mtz

to complement the test-set flags (in case the data.mtz has more
reflections than free.mtz).

> The unit cells differ only marginally since it is the same protein
> with a different ligand.


> But than I always end up with two entries in the header, which
> buster cannot handle.

I'm not quite sure I understand: why should BUSTER not handle that
correctly? Does it stop with an error? Or do you get the wrong cell
parameters in your BUSTER run output?

The latter could be due to the order in which you combine those MTZ
files (see CAD example above).

> So I am looking for a work around of that problem.

Can you send a snippet of the MTZ header as an example and also the
error message from BUSTER please?



> Thanks for your help!
> Sabine
> ------------------------------------------
> Dr. Sabine Schneider
> Technische Universität Munich
> Department of Chemistry
> Chair of Biochemistry
> Lichtenbergstr. 4
> D-85747 Garching
> Germany
> Tel.: +49 (0) 89 289 12891
> Fax: +49 (0) 89 289 13363
> http://www.biochemie.ch.tum.de/index.php?id=919
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* Clemens Vonrhein, Ph.D.     vonrhein AT GlobalPhasing DOT com
*  Global Phasing Ltd.
*  Sheraton House, Castle Park 
*  Cambridge CB3 0AX, UK
* BUSTER Development Group      (http://www.globalphasing.com)

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