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Title: Selenium single-wavelength anomalous diffraction de novo phasing using an X-ray-free electron laser

Structural information about biological macromolecules near the atomic scale provides important insight into the functions of these molecules. To date, X-ray crystallography has been the predominant method used for macromolecular structure determination. However, challenges exist when solving structures with X-rays, including the phase problem and radiation damage. X-ray-free electron lasers (X-ray FELs) have enabled collection of diffraction information before the onset of radiation damage, yet the majority of structures solved at X-ray FELs have been phased using external information via molecular replacement. De novo phasing at X-ray FELs has proven challenging due in part to per-pulse variations in intensity and wavelength. Here we report the solution of a selenobiotinyl-streptavidin structure using phases obtained by the anomalous diffraction of selenium measured at a single wavelength (Se-SAD) at the Linac Coherent Light Source. Finally, our results demonstrate Se-SAD, routinely employed at synchrotrons for novel structure determination, is now possible at X-ray FELs.
Authors:
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  1. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States); Univ. of California, San Francisco, CA (United States)
Publication Date:
Report Number(s):
SLAC-PUB-16833
Journal ID: ISSN 2041-1723
Grant/Contract Number:
AC02-76SF00515
Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 7; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Laboratory Directed Research and Development (LDRD) Program
Country of Publication:
United States
Language:
English
Subject:
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; 59 BASIC BIOLOGICAL SCIENCES; BIO; INST; XFEL; nanocrystallography; proteins
OSTI Identifier:
1328195
Alternate Identifier(s):
OSTI ID: 1348912

Hunter, Mark S., Yoon, Chun Hong, DeMirci, Hasan, Sierra, Raymond G., Dao, E. Han, Ahmadi, Radman, Aksit, Fulya, Aquila, Andrew L., Ciftci, Halilibrahim, Guillet, Serge, Hayes, Matt J., Lane, Thomas J., Liang, Meng, Lundstrom, Ulf, Koglin, Jason E., Mgbam, Paul, Rao, Yashas, Zhang, Lindsey, Wakatsuki, Soichi, Holton, James M., and Boutet, Sebastien. Selenium single-wavelength anomalous diffraction de novo phasing using an X-ray-free electron laser. United States: N. p., Web. doi:10.1038/ncomms13388.
Hunter, Mark S., Yoon, Chun Hong, DeMirci, Hasan, Sierra, Raymond G., Dao, E. Han, Ahmadi, Radman, Aksit, Fulya, Aquila, Andrew L., Ciftci, Halilibrahim, Guillet, Serge, Hayes, Matt J., Lane, Thomas J., Liang, Meng, Lundstrom, Ulf, Koglin, Jason E., Mgbam, Paul, Rao, Yashas, Zhang, Lindsey, Wakatsuki, Soichi, Holton, James M., & Boutet, Sebastien. Selenium single-wavelength anomalous diffraction de novo phasing using an X-ray-free electron laser. United States. doi:10.1038/ncomms13388.
Hunter, Mark S., Yoon, Chun Hong, DeMirci, Hasan, Sierra, Raymond G., Dao, E. Han, Ahmadi, Radman, Aksit, Fulya, Aquila, Andrew L., Ciftci, Halilibrahim, Guillet, Serge, Hayes, Matt J., Lane, Thomas J., Liang, Meng, Lundstrom, Ulf, Koglin, Jason E., Mgbam, Paul, Rao, Yashas, Zhang, Lindsey, Wakatsuki, Soichi, Holton, James M., and Boutet, Sebastien. 2016. "Selenium single-wavelength anomalous diffraction de novo phasing using an X-ray-free electron laser". United States. doi:10.1038/ncomms13388. https://www.osti.gov/servlets/purl/1328195.
@article{osti_1328195,
title = {Selenium single-wavelength anomalous diffraction de novo phasing using an X-ray-free electron laser},
author = {Hunter, Mark S. and Yoon, Chun Hong and DeMirci, Hasan and Sierra, Raymond G. and Dao, E. Han and Ahmadi, Radman and Aksit, Fulya and Aquila, Andrew L. and Ciftci, Halilibrahim and Guillet, Serge and Hayes, Matt J. and Lane, Thomas J. and Liang, Meng and Lundstrom, Ulf and Koglin, Jason E. and Mgbam, Paul and Rao, Yashas and Zhang, Lindsey and Wakatsuki, Soichi and Holton, James M. and Boutet, Sebastien},
abstractNote = {Structural information about biological macromolecules near the atomic scale provides important insight into the functions of these molecules. To date, X-ray crystallography has been the predominant method used for macromolecular structure determination. However, challenges exist when solving structures with X-rays, including the phase problem and radiation damage. X-ray-free electron lasers (X-ray FELs) have enabled collection of diffraction information before the onset of radiation damage, yet the majority of structures solved at X-ray FELs have been phased using external information via molecular replacement. De novo phasing at X-ray FELs has proven challenging due in part to per-pulse variations in intensity and wavelength. Here we report the solution of a selenobiotinyl-streptavidin structure using phases obtained by the anomalous diffraction of selenium measured at a single wavelength (Se-SAD) at the Linac Coherent Light Source. Finally, our results demonstrate Se-SAD, routinely employed at synchrotrons for novel structure determination, is now possible at X-ray FELs.},
doi = {10.1038/ncomms13388},
journal = {Nature Communications},
number = ,
volume = 7,
place = {United States},
year = {2016},
month = {11}
}