Re: [ccp4bb] translation of atom sites and maps

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: translation of atom sites and maps
From: David Waterman waterman {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-08-06

Next message:
Subject: Re: translation of atom sites and maps
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-08-06

Subject: Re: translation of atom sites and maps
From: Graeme Winter graeme {- dot -} winter {- at -} GOOGLEMAIL {- dot -} COM
Date: 2008-08-06

Hi David,

There is a clipper utility called "cphasematch" which will do exactly
this. More info here:

http://www.ysbl.york.ac.uk/~cowtan/clipper/clipper.html

or you can get the updates against ccp4 6.0.2 through the ccp4 downloads pages.

Cheers,

Graeme

2008/8/6 David Waterman :
> Hi,
>
> I have a SAD dataset in F23 that I have solved using both SHELX (via
> hkl2map) and phenix, and for my own obscure reasons I want to compare the
> results. Both SHELXD and phenix.hyss find 2 sites and both pipelines go on
> to produce protein-like maps. I opened the heavy atom sites in Coot and was
> surprised to find that the two sets of sites were different - that is, they
> were not related by crystallographic symmetry. However, after looking a
> little deeper, I found the tool phenix.emma, which told me that the sites
> were indeed related, by a translation of {0.25, 0.25, 0.25}.
>
> I must admit I'm confused about how this can be the case (I thought there
> was only one choice of origin?), but I'd still like to compare the results.
> I can easily edit one of the pdb files of the heavy atom sites to cause the
> required translation, however in order to translate the maps for comparison
> in Coot I need to do something more complicated, like rotate all of the
> phases in one of the MTZ files by a various amounts. How can I change an MTZ
> file to result in a real space translation of the electron density?
>
> Cheers
> David
>
>

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: translation of atom sites and maps
From: David Waterman waterman {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-08-06

Next message:
Subject: Re: translation of atom sites and maps
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-08-06