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Advances in long-wavelength native phasing at X-ray free-electron lasers

Long-wavelength pulses from the Swiss X-ray free-electron laser (XFEL) have been used for de novo protein structure determination by native single-wavelength anomalous diffraction (native-SAD) phasing of serial femtosecond crystallography (SFX) data. In this work, sensitive anomalous data-quality in...

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Autores principales: Nass, Karol, Cheng, Robert, Vera, Laura, Mozzanica, Aldo, Redford, Sophie, Ozerov, Dmitry, Basu, Shibom, James, Daniel, Knopp, Gregor, Cirelli, Claudio, Martiel, Isabelle, Casadei, Cecilia, Weinert, Tobias, Nogly, Przemyslaw, Skopintsev, Petr, Usov, Ivan, Leonarski, Filip, Geng, Tian, Rappas, Mathieu, Doré, Andrew S., Cooke, Robert, Nasrollahi Shirazi, Shahrooz, Dworkowski, Florian, Sharpe, May, Olieric, Natacha, Bacellar, Camila, Bohinc, Rok, Steinmetz, Michel O., Schertler, Gebhard, Abela, Rafael, Patthey, Luc, Schmitt, Bernd, Hennig, Michael, Standfuss, Jörg, Wang, Meitian, Milne, Christopher J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7642782/
https://www.ncbi.nlm.nih.gov/pubmed/33209311
http://dx.doi.org/10.1107/S2052252520011379
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author Nass, Karol
Cheng, Robert
Vera, Laura
Mozzanica, Aldo
Redford, Sophie
Ozerov, Dmitry
Basu, Shibom
James, Daniel
Knopp, Gregor
Cirelli, Claudio
Martiel, Isabelle
Casadei, Cecilia
Weinert, Tobias
Nogly, Przemyslaw
Skopintsev, Petr
Usov, Ivan
Leonarski, Filip
Geng, Tian
Rappas, Mathieu
Doré, Andrew S.
Cooke, Robert
Nasrollahi Shirazi, Shahrooz
Dworkowski, Florian
Sharpe, May
Olieric, Natacha
Bacellar, Camila
Bohinc, Rok
Steinmetz, Michel O.
Schertler, Gebhard
Abela, Rafael
Patthey, Luc
Schmitt, Bernd
Hennig, Michael
Standfuss, Jörg
Wang, Meitian
Milne, Christopher J.
author_facet Nass, Karol
Cheng, Robert
Vera, Laura
Mozzanica, Aldo
Redford, Sophie
Ozerov, Dmitry
Basu, Shibom
James, Daniel
Knopp, Gregor
Cirelli, Claudio
Martiel, Isabelle
Casadei, Cecilia
Weinert, Tobias
Nogly, Przemyslaw
Skopintsev, Petr
Usov, Ivan
Leonarski, Filip
Geng, Tian
Rappas, Mathieu
Doré, Andrew S.
Cooke, Robert
Nasrollahi Shirazi, Shahrooz
Dworkowski, Florian
Sharpe, May
Olieric, Natacha
Bacellar, Camila
Bohinc, Rok
Steinmetz, Michel O.
Schertler, Gebhard
Abela, Rafael
Patthey, Luc
Schmitt, Bernd
Hennig, Michael
Standfuss, Jörg
Wang, Meitian
Milne, Christopher J.
author_sort Nass, Karol
collection PubMed
description Long-wavelength pulses from the Swiss X-ray free-electron laser (XFEL) have been used for de novo protein structure determination by native single-wavelength anomalous diffraction (native-SAD) phasing of serial femtosecond crystallography (SFX) data. In this work, sensitive anomalous data-quality indicators and model proteins were used to quantify improvements in native-SAD at XFELs such as utilization of longer wavelengths, careful experimental geometry optimization, and better post-refinement and partiality correction. Compared with studies using shorter wavelengths at other XFELs and older software versions, up to one order of magnitude reduction in the required number of indexed images for native-SAD was achieved, hence lowering sample consumption and beam-time requirements significantly. Improved data quality and higher anomalous signal facilitate so-far underutilized de novo structure determination of challenging proteins at XFELs. Improvements presented in this work can be used in other types of SFX experiments that require accurate measurements of weak signals, for example time-resolved studies.
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spelling pubmed-76427822020-11-17 Advances in long-wavelength native phasing at X-ray free-electron lasers Nass, Karol Cheng, Robert Vera, Laura Mozzanica, Aldo Redford, Sophie Ozerov, Dmitry Basu, Shibom James, Daniel Knopp, Gregor Cirelli, Claudio Martiel, Isabelle Casadei, Cecilia Weinert, Tobias Nogly, Przemyslaw Skopintsev, Petr Usov, Ivan Leonarski, Filip Geng, Tian Rappas, Mathieu Doré, Andrew S. Cooke, Robert Nasrollahi Shirazi, Shahrooz Dworkowski, Florian Sharpe, May Olieric, Natacha Bacellar, Camila Bohinc, Rok Steinmetz, Michel O. Schertler, Gebhard Abela, Rafael Patthey, Luc Schmitt, Bernd Hennig, Michael Standfuss, Jörg Wang, Meitian Milne, Christopher J. IUCrJ Research Letters Long-wavelength pulses from the Swiss X-ray free-electron laser (XFEL) have been used for de novo protein structure determination by native single-wavelength anomalous diffraction (native-SAD) phasing of serial femtosecond crystallography (SFX) data. In this work, sensitive anomalous data-quality indicators and model proteins were used to quantify improvements in native-SAD at XFELs such as utilization of longer wavelengths, careful experimental geometry optimization, and better post-refinement and partiality correction. Compared with studies using shorter wavelengths at other XFELs and older software versions, up to one order of magnitude reduction in the required number of indexed images for native-SAD was achieved, hence lowering sample consumption and beam-time requirements significantly. Improved data quality and higher anomalous signal facilitate so-far underutilized de novo structure determination of challenging proteins at XFELs. Improvements presented in this work can be used in other types of SFX experiments that require accurate measurements of weak signals, for example time-resolved studies. International Union of Crystallography 2020-09-09 /pmc/articles/PMC7642782/ /pubmed/33209311 http://dx.doi.org/10.1107/S2052252520011379 Text en © Karol Nass et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Letters
Nass, Karol
Cheng, Robert
Vera, Laura
Mozzanica, Aldo
Redford, Sophie
Ozerov, Dmitry
Basu, Shibom
James, Daniel
Knopp, Gregor
Cirelli, Claudio
Martiel, Isabelle
Casadei, Cecilia
Weinert, Tobias
Nogly, Przemyslaw
Skopintsev, Petr
Usov, Ivan
Leonarski, Filip
Geng, Tian
Rappas, Mathieu
Doré, Andrew S.
Cooke, Robert
Nasrollahi Shirazi, Shahrooz
Dworkowski, Florian
Sharpe, May
Olieric, Natacha
Bacellar, Camila
Bohinc, Rok
Steinmetz, Michel O.
Schertler, Gebhard
Abela, Rafael
Patthey, Luc
Schmitt, Bernd
Hennig, Michael
Standfuss, Jörg
Wang, Meitian
Milne, Christopher J.
Advances in long-wavelength native phasing at X-ray free-electron lasers
title Advances in long-wavelength native phasing at X-ray free-electron lasers
title_full Advances in long-wavelength native phasing at X-ray free-electron lasers
title_fullStr Advances in long-wavelength native phasing at X-ray free-electron lasers
title_full_unstemmed Advances in long-wavelength native phasing at X-ray free-electron lasers
title_short Advances in long-wavelength native phasing at X-ray free-electron lasers
title_sort advances in long-wavelength native phasing at x-ray free-electron lasers
topic Research Letters
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7642782/
https://www.ncbi.nlm.nih.gov/pubmed/33209311
http://dx.doi.org/10.1107/S2052252520011379
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