Re: [ccp4bb] software to represent raw reflections in hkl zones

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

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Subject: Re: software to represent raw reflections in hkl zones
From: Phil Evans pre {- at -} MRC-LMB {- dot -} CAM {- dot -} AC {- dot -} UK
Date: 2010-05-05

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Subject: Re: software to represent raw reflections in hkl zones
From: Harry harry {- at -} MRC-LMB {- dot -} CAM {- dot -} AC {- dot -} UK
Date: 2010-05-05

Subject: Re: software to represent raw reflections in hkl zones
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2010-05-05

As Phil says, constructing an undistorted slice through reciprocal space
is much harder than displaying integrated intensities. The Bruker APEX2
software does this nicely and I understand that they can also convert
MAR CCD and possibly some other frame formats to Bruker format, which
presumably would be necessary to apply it to your data. Although intended
for - and widely used by - small molecule crystallographers this should
work equally well for macromolecules.

George

Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582

On Wed, 5 May 2010, Phil Evans wrote:

> I think he's looking for a program which will extract a plane from the raw 3D reciprocal space, as sampled by the raw images (ie before integration, but with the plane defined by the indexed lattice). That's a much harder job
>
> Phil
>
> On 5 May 2010, at 16:50, Tim Gruene wrote:
>
> > Hi Tillmann,
> > what do you mean by 'raw intensities' as opposed to integrated data?
> >
> > Would xprep be an option for you? It reads XDS_ASCII.HKL, but that's of course
> > after integration.
> >
> > But it should be easy to convert any (non-binary) file containing raw
> > intensities into an hkl-file that you can read with xprep!?
> >
> > rlatt might be another program you are looking for.
> >
> > Tim
> >
> >
> > On Wed, May 05, 2010 at 03:33:40PM +0200, Tillmann Heinisch wrote:
> >> to my knowledge hklview just works with integrated data whereas I need to plot raw intensities along h, k and l to investigate reflection streakings. I heard such software is routinely used in small molecule crystallography.
> >>
> >> Tillmann
> >> On May 5, 2010, at 3:18 PM, David Briggs wrote:
> >>
> >>> Hi Tillmann
> >>>
> >>> Will the CCP4 program HKLview do what you want?
> >>>
> >>> http://www.ccp4.ac.uk/html/hklview.html
> >>>
> >>> Cheers,
> >>>
> >>> Dave
> >>>
> >>> ============================
> >>> David C. Briggs PhD
> >>> Father, Structural Biologist and Sceptic
> >>> ============================
> >>> University of Manchester E-mail:
> >>> david.c.briggs@manchester.ac.uk
> >>> ============================
> >>> http://xtaldave.wordpress.com/ (sensible)
> >>> http://xtaldave.posterous.com/ (less sensible)
> >>> Twitter: @xtaldave
> >>> Skype: DocDCB
> >>> ============================
> >>>
> >>>
> >>> On 5 May 2010 14:03, Tillmann Heinisch wrote:
> >>> Hi,
> >>> I have problems solving the structure of a protein crystal which seems to be disordered. In order to investigate the disorder it would be useful to have a precision photograph that shows reflections only in the [0kl] plane. Does anyone know software that can transform raw data to give intensity distribution in distinct zones of hkl?
> >>>
> >>>
> >>> Many Thanks for your help,
> >>> Tillmann
> >>>
> >>
> >
> > --
> > --
> > Tim Gruene
> > Institut fuer anorganische Chemie
> > Tammannstr. 4
> > D-37077 Goettingen
> >
> > GPG Key ID = A46BEE1A
> >
>

CCP4bb navigation

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

Previous message:
Subject: Re: software to represent raw reflections in hkl zones
From: Phil Evans pre {- at -} MRC-LMB {- dot -} CAM {- dot -} AC {- dot -} UK
Date: 2010-05-05

Next message:
Subject: Re: software to represent raw reflections in hkl zones
From: Harry harry {- at -} MRC-LMB {- dot -} CAM {- dot -} AC {- dot -} UK
Date: 2010-05-05