---------- Forwarded message ----------
Date: Wed, 14 Nov 2007 14:36:32 +0100
From: Margiolaki Rena <[EMAIL PROTECTED]>
To: [EMAIL PROTECTED]
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 <[EMAIL PROTECTED]>
To: [email protected]
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: [EMAIL PROTECTED]
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: [EMAIL PROTECTED]
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/
