---------- Forwarded message ----------
Date: Wed, 14 Nov 2007 14:36:32 +0100
From: Margiolaki Rena <[log in to unmask]>
To: [log in to unmask]
Subject: Fwd: Re: [ccp4bb] Protein powder diffraction


>Dear Marius,
>Here are some notes from us, we would welcome news from anyone else.
>
>One of our most recent results is related to the structure solution and
>refinement of an SH3 protein domain in collaboration with EMBL Hamburg and
>the reference is:
>Margiolaki, I., Wright, J. P., Wilmanns, M., Fitch, A. N. & Pinotsis, N.
>(2007). J. Am. Chem. Soc. 129, 11865 11871.
>
>A very early example where several different crystalline proteins were
>investigated using their powder forms is:
>Wyckoff, R. W. G. & Corey, R. B. (1936). J. Biol. Chem. 116, 51 55.
>
>A lot of work has been done by Bob Von Dreele with a series of
>publications and a review: Von Dreele, R. B. (2003). Methods Enzymol. 368,
>254 267.
>
>Our group at the ESRF has been working in this area and a related review
>article is going to be published in a special issue of Acta Cryst. A for
>the 60th birthday of IUCr (January 2008).
>
>
>Different groups have been working on the optimisation of data collection
>and analysis strategies for proteins (mainly at various synchrotrons
>including APS, SPring8, ESRF and SLS). For the part of data collection, an
>overview article will appear soon in Z. Kristallogr. for the proceedings
>of the 10th European Powder Diffraction Conference (EPDIC10). One more
>article describing work at SPring8 is:
>
>K. Miura et al, AIP Conference Proceedings 705, 989-992 (2004)
>
>and a press release from PANalytical using lab instrumentation is:
>http://www.panalytical.com/index.cfm?pid=772&itemID=153&contentItemID=65
>
>
>Various methods for analysing powder diffraction data are described in the
>following references:
>
>
>
>R.B. Von Dreele, Acta Cryst. D61, 22-32 (2005).
>
>R.B. Von Dreele, Acta Cryst. D57, 1836-1842 (2001) - cover article
>
>R.B. Von Dreele et al. Acta Cryst. D56, 1549-1553 (2000).
>
>R.B. Von Dreele, J. Appl. Cryst., 32, 1084-1089 (1999)
>
>S. Basso et al. Acta Crryst. D61, 12, 1612- 1625 (2005)
>
>I. Margiolaki et al. Acta Cryst. D61 , 423-432 (2005)
>
>Oka, T. et al.   J. Synchrotron Rad. 13, 281 284. (2006).
>
>Norrman, M. et al. J. Appl. Cryst. 39, 391 400 (2006).
>
>M. Jenner et a. J. Appl. Cryst. 40, 121 124 (2007)
>
>
>and a recent ESRF scientific highlight:
>http://www.esrf.eu/UsersAndScience/Publications/Highlights/2006/SB/SB10
>
>+ a report related to a long term project currently underway:
>http://ftp.esrf.fr/pub/UserReports/31582_A.pdf
>
>
>One of the main disadvantages of the technique is the peak overlap
>problem. Changing the pattern of peak overlaps and collecting multiple
>data sets is one strategy to reduce this problem and such an approach is
>described in the following articles:
>
>S. Basso et al. Acta Crryst. D61, 12, 1612- 1625 (2005)
>R. B. Von Dreele J. Appl. Cryst. 40, 133 143 (2007).
>I. Margiolaki et al. (2007). J. Am. Chem. Soc. 129, 11865 11871.
>
>
>
>We recently organised a related workshop at ESRF
>(http://www.esrf.fr/events/conferences/past-conferences-and-workshops/PowderDiffraction/).
>Additional information from the various presentations could be provided if
>you would like to have more details.
>
>
>As far as software is concerned, three main programs are used for
>intensity extraction and Rietveld refinements and these are the following:
>PRODD: Wright, J. P. & Forsyth, J. B. (2000). PRODD, Profile Refinement of
>Diffraction Data using the Cambridge Crystallographic Subroutine
>Library. Rutherford Appleton Laboratory Report RAL-TR-2000-012, Didcot,
>Oxon, UK. [http://www.ccp14.ac.uk/ccp/web-mirrors/prodd/~jpw22/]
>
>GSAS: Larson, A. C. & Von Dreele, R. B. (2004). General Structure Analysis
>System (GSAS), Los Alamos National Laboratory Report LAUR 86-748, Los
>Alamos, USA. [http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/public/gsas/]
>
>TOPAS-BRUKER : Bruker AXS (2003): TOPAS V2.1: General profile and
>structure analysis software for powder diffraction data. - User’s Manual,
>Bruker AXS, Karlsruhe, Germany.
>and TOPAS-Academic: Coelho, A. TOPAS-Academic 2004,
>http://members.optusnet.com.au/alancoelho.
>
>I hope this information summarizes some of the work that has been done in
>this field up to now.
>
>Best regards
>Irene


>>>
>>> -----Original Message-----
>>> From: Marius Schmidt <[log in to unmask]>
>>> To: [log in to unmask]
>>> Sent: Tue, 13 Nov 2007 12:59 pm
>>> Subject: [ccp4bb]
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> Somebody out there who could direct me to
>>> a nice review of protein powder diffractometry
>>> including the application of Rietveld refinement
>>> to such data.
>>>
>>> Any hint appreciated
>>> many thanks in advance
>>>
>>> Marius
>>>
>>> Dr.habil. Marius Schmidt
>>> Asst. Professor
>>> University of Wisconsin-Milwaukee
>>> Department of Physics Room 454
>>> 1900 E. Kenwood Blvd.
>>> Milwaukee, WI 53211
>>>
>>> phone: +1-414-229-4338
>>> email: [log in to unmask]
>>> http://users.physik.tu-muenchen.de/marius/
>>>
>>>
>>>
>>>
>>> _____________________________________________________________________
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>>
>>Dr.habil. Marius Schmidt
>>Asst. Professor
>>University of Wisconsin-Milwaukee
>>Department of Physics Room 454
>>1900 E. Kenwood Blvd.
>>Milwaukee, WI 53211
>>
>>phone: +1-414-229-4338
>>email: [log in to unmask]
>>http://users.physik.tu-muenchen.de/marius/
>
>Dr Irene Margiolaki
>European Synchrotron Radiation Facility (ESRF)
>Experiments Division
>Materials Science Group
>ID31 high resolution powder diffraction beamline, PLUO H,
>6 Rue Jules Horowitz,
>BP 220, 38043 Grenoble, Cedex 9,
>France.
>Office: 30.01.08
>Tel. (+)33(0)476882148
>Fax. (+)33(0)476882907
>http://www.esrf.fr/UsersAndScience/Experiments/MaterialsScience/ID31/

Dr Irene Margiolaki
European Synchrotron Radiation Facility (ESRF)
Experiments Division
Materials Science Group
ID31 high resolution powder diffraction beamline, PLUO H,
6 Rue Jules Horowitz,
BP 220, 38043 Grenoble, Cedex 9,
France.
Office: 30.01.08
Tel. (+)33(0)476882148
Fax. (+)33(0)476882907
http://www.esrf.fr/UsersAndScience/Experiments/MaterialsScience/ID31/