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  Effects of self-seeding and crystal post-selection on the quality of Monte Carlo-integrated SFX data

Barends, T., White, T. A., Barty, A., Foucar, L., Messerschmidt, M., Alonso-Mori, R., et al. (2015). Effects of self-seeding and crystal post-selection on the quality of Monte Carlo-integrated SFX data. Journal of Synchrotron Radiation, 22(3), 644-652. doi:10.1107/S1600577515005184.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-BF9E-B Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-BF9F-9
Genre: Journal Article

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 Creators:
Barends, Thomas1, Author              
White, Thomas A., Author
Barty, Anton, Author
Foucar, Lutz1, Author              
Messerschmidt, Marc, Author
Alonso-Mori, Roberto, Author
Botha, Sabine1, Author              
Chapman, Henry, Author
Doak, R. Bruce1, Author              
Galli, Lorenzo, Author
Gati, Cornelius, Author
Gutmann, Matthias, Author
Koglin, Jason, Author
Markvardsen, Anders, Author
Nass, Karol1, Author              
Oberthur, Dominik, Author
Shoeman, Robert L.1, Author              
Schlichting, Ilme1, Author              
Boutet, Sébastien, Author
Affiliations:
1Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              

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Free keywords: data processing; free-electron laser; protein crystallography; serial femtosecond crystallography
 Abstract: Serial femtosecond crystallography (SFX) is an emerging method for data collection at free-electron lasers (FELs) in which single diffraction snapshots are taken from a large number of crystals. The partial intensities collected in this way are then combined in a scheme called Monte Carlo integration, which provides the full diffraction intensities. However, apart from having to perform this merging, the Monte Carlo integration must also average out all variations in crystal quality, crystal size, X-ray beam properties and other factors, necessitating data collection from thousands of crystals. Because the pulses provided by FELs running in the typical self-amplified spontaneous emission (SASE) mode of operation have very irregular, spiky spectra that vary strongly from pulse to pulse, it has been suggested that this is an important source of variation contributing to inaccuracies in the intensities, and that, by using monochromatic pulses produced through a process called self-seeding, fewer images might be needed for Monte Carlo integration to converge, resulting in more accurate data. This paper reports the results of two experiments performed at the Linac Coherent Light Source in which data collected in both SASE and self-seeded mode were compared. Importantly, no improvement attributable to the use of self-seeding was detected. In addition, other possible sources of variation that affect SFX data quality were investigated, such as crystal-to-crystal variations reflected in the unit-cell parameters; however, these factors were found to have no influence on data quality either. Possibly, there is another source of variation as yet undetected that affects SFX data quality much more than any of the factors investigated here

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Language(s): eng - English
 Dates: 2014-12-102015-03-132015-04-222015-05-01
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Degree: -

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Title: Journal of Synchrotron Radiation
  Abbreviation : J. Synchrotron Radiat.
Source Genre: Journal
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Publ. Info: Copenhagen, Denmark : Published for the International Union of Crystallography by Munksgaard
Pages: - Volume / Issue: 22 (3) Sequence Number: - Start / End Page: 644 - 652 Identifier: ISSN: 0909-0495
CoNE: https://pure.mpg.de/cone/journals/resource/954925562624