Storing a complete 3D image set in memory is moderately challenging even for today's computers (probably several to several 10s of gigabytes, though you could perhaps cheat a bit), so programs would probably have to use old-fashioned double sort techniques to extract a zone. I wonder how the Bruker program does it
Phil On 5 May 2010, at 17:20, George M. Sheldrick wrote: > 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.bri...@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 <tillmann.heini...@unibas.ch> >>>>> 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 >>> >>
