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Title: Protein structure determination by single-wavelength anomalous diffraction phasing of X-ray free-electron laser data

Serial femtosecond crystallography (SFX) at X-ray free-electron lasers (XFELs) offers unprecedented possibilities for macromolecular structure determination of systems that are prone to radiation damage. However, phasing XFEL data de novo is complicated by the inherent inaccuracy of SFX data, and only a few successful examples, mostly based on exceedingly strong anomalous or isomorphous difference signals, have been reported. Here, it is shown that SFX data from thaumatin microcrystals can be successfully phased using only the weak anomalous scattering from the endogenous S atoms. Furthermore, a step-by-step investigation is presented of the particular problems of SAD phasing of SFX data, analysing data from a derivative with a strong anomalous signal as well as the weak signal from endogenous S atoms.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [3] ;  [1] ;  [4] ;  [4] ;  [1] ;  [5] ;  [4] ;  [1]
  1. Max Planck Institute for Medical Research, Heidelberg (Germany)
  2. European XFEL GmbH, Hamburg (Germany); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  3. Max Planck Institute for Medical Research, Heidelberg (Germany); Univ. of Hamburg, Hamburg (Germany)
  4. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  5. SLAC National Accelerator Lab., Menlo Park, CA (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
OSTI Identifier:
1307373
Report Number(s):
AC02-76SF00515
Journal ID: ISSN 2052-2525; IUCRAJ; PII: S2052252516002980
Type:
Accepted Manuscript
Journal Name:
IUCrJ
Additional Journal Information:
Journal Volume: 3; Journal Issue: 3; Journal ID: ISSN 2052-2525
Publisher:
International Union of Crystallography
Research Org:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES serial femtosecond crystallography; SFX; X-ray free-electron lasers; XFELs; SAD phasing; single-wavelength anomalous diffraction