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Re: [ccp4bb] convert .cif to .mtz
 

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CCP4bb <-- 2008 <-- January 2008 <-- 29 January 2008
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Subject: Re: convert .cif to .mtz
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-01-29 		Next message:
Subject: Re: convert .cif to .mtz
From: Sue Roberts suer {- at -} EMAIL {- dot -} ARIZONA {- dot -} EDU
Date: 2008-01-29


Subject: Re: convert .cif to .mtz
From: Martyn Winn m {- dot -} d {- dot -} winn {- at -} DL {- dot -} AC {- dot -} UK
Date: 2008-01-29
The underlying program cif2mtz will convert everything it can recognise,
i.e. it will convert intensities or amplitudes or both, depending on
what is there.

But what is actually in a PDB cif structure factor file varies greatly.
For a start, there's a high chance there are no phases, so no map
without doing an extra step (simplest would be a couple of rounds of
refinement in refmac and take the map coefficients produced into Coot).

Hard to say more without details ....

Martyn

On Tue, 2008-01-29 at 16:35 +0100, Tim Gruene wrote:
> The GUI actually is a quite convenient way. In my experience, however, the
> GUI or the program called by the GUI does not check whether the cif
> contains intensities or amplitudes. So you can use the GUI, look at the
> script it generates and adjust it according to the header in your cif.
>
> Tim
>
> --
> Tim Gruene
> Institut fuer anorganische Chemie
> Tammannstr. 4
> D-37077 Goettingen
>
> GPG Key ID = A46BEE1A
>
>
> On Tue, 29 Jan 2008, Kristof Van Hecke wrote:
>
> > Dear all,
> >
> > I'm looking for a convenient way of converting a .cif structure factor file
> > (from PDB) to a map-file (e.g. .mtz) to open with COOT for example..?
> > Already tried ccp4i with 'Convert to/modify/extend MTZ', but got a bunch of
> > errors when opening with coot..
> >
> > Many thanks
> >
> > Kristof
> > --------------------------------------
> > Kristof Van Hecke, PhD
> > Biomoleculaire Architectuur
> > Celestijnenlaan 200 F
> > B-3001 Heverlee (Leuven)
> > Tel: +32(0)16327477
> > --------------------------------------
> >
> >
> >
> >
> >
> > Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
> >
--
***********************************************************************
* *
* Dr. Martyn Winn *
* *
* STFC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K. *
* Tel: +44 1925 603455 E-mail: m.d.winn@dl.ac.uk *
* Fax: +44 1925 603825 Skype name: martyn.winn *
* URL: http://www.ccp4.ac.uk/martyn/ *
***********************************************************************

CCP4bb navigation

CCP4bb <-- 2008 <-- January 2008 <-- 29 January 2008
Previous message:
Subject: Re: convert .cif to .mtz
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2008-01-29 		Next message:
Subject: Re: convert .cif to .mtz
From: Sue Roberts suer {- at -} EMAIL {- dot -} ARIZONA {- dot -} EDU
Date: 2008-01-29


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