This 'much harder job' is accomplished, too, in the comprehensive
CrysAlisPro
data-analysis suite from Oxford Diffraction. Again: not just from
images in
the OD format, but from a wide variety of others, also. So, if we could
assist in
this case, Tillmann, then we would be pleased to...
Marcus Winter.
(Oxford Diffraction Ltd.)
-----Original Message-----
From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of
George M. Sheldrick
Sent: 05 May 2010 17:20
To: [email protected]
Subject: Re: [ccp4bb] software to represent raw reflections in hkl zones
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:
> >>> [email protected]
> >>> ============================
> >>> http://xtaldave.wordpress.com/ (sensible)
> >>> http://xtaldave.posterous.com/ (less sensible)
> >>> Twitter: @xtaldave
> >>> Skype: DocDCB
> >>> ============================
> >>>
> >>>
> >>> On 5 May 2010 14:03, Tillmann Heinisch
<[email protected]> 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
> >
>
