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---------- 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/ >>> >>> >>> >>> >>> _____________________________________________________________________ >>> ___ >>> Check Out the new free AIM(R) Mail -- Unlimited storage and >>> industry-leading spam and email virus protection. >> >>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/