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


ABSTRACT: 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.

SUBMITTER: Nass K 

PROVIDER: S-EPMC7642782 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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

Nass Karol K   Cheng Robert R   Vera Laura L   Mozzanica Aldo A   Redford Sophie S   Ozerov Dmitry D   Basu Shibom S   James Daniel D   Knopp Gregor G   Cirelli Claudio C   Martiel Isabelle I   Casadei Cecilia C   Weinert Tobias T   Nogly Przemyslaw P   Skopintsev Petr P   Usov Ivan I   Leonarski Filip F   Geng Tian T   Rappas Mathieu M   Doré Andrew S AS   Cooke Robert R   Nasrollahi Shirazi Shahrooz S   Dworkowski Florian F   Sharpe May M   Olieric Natacha N   Bacellar Camila C   Bohinc Rok R   Steinmetz Michel O MO   Schertler Gebhard G   Abela Rafael R   Patthey Luc L   Schmitt Bernd B   Hennig Michael M   Standfuss Jörg J   Wang Meitian M   Milne Christopher J CJ  

IUCrJ 20200909 Pt 6


Long-wavelength pulses from the Swiss X-ray free-electron laser (XFEL) have been used for <i>de novo</i> 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-refi  ...[more]

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