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Title: Structure-factor amplitude reconstruction from serial femtosecond crystallography of two-dimensional membrane-protein crystals

Serial femtosecond crystallography of two-dimensional membrane-protein crystals at X-ray free-electron lasers has the potential to address the dynamics of functionally relevant large-scale motions, which can be sterically hindered in three-dimensional crystals and suppressed in cryocooled samples. In previous work, diffraction data limited to a two-dimensional reciprocal-space slice were evaluated and it was demonstrated that the low intensity of the diffraction signal can be overcome by collecting highly redundant data, thus enhancing the achievable resolution. Here, the application of a newly developed method to analyze diffraction data covering three reciprocal-space dimensions, extracting the reciprocal-space map of the structure-factor amplitudes, is presented. Despite the low resolution and completeness of the data set, it is shown by molecular replacement that the reconstructed amplitudes carry meaningful structural information. Furthermore, it appears that these intrinsic limitations in resolution and completeness from two-dimensional crystal diffraction may be overcome by collecting highly redundant data along the three reciprocal-space axes, thus allowing the measurement of large-scale dynamics in pump–probe experiments.
Authors:
 [1] ; ORCiD logo [1] ;  [2] ;  [3] ; ORCiD logo [1] ;  [1] ; ORCiD logo [4] ;  [5] ;  [1] ;  [6] ;  [1] ;  [3] ;  [1] ;  [3] ;  [1]
  1. Paul Scherrer Inst. (PSI), Villigen (Switzerland)
  2. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  4. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  5. SLAC National Accelerator Lab., Menlo Park, CA (United States); National Science Foundation BioXFEL Science and Technology Center, Buffalo, NY (United States)
  6. SLAC National Accelerator Lab., Menlo Park, CA (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Report Number(s):
BNL-211246-2019-JAAM
Journal ID: ISSN 2052-2525; IUCRAJ
Grant/Contract Number:
SC0012704; AC52-07NA27344; AC02-76SF00515
Type:
Published Article
Journal Name:
IUCrJ
Additional Journal Information:
Journal Volume: 6; Journal Issue: 1; Journal ID: ISSN 2052-2525
Publisher:
International Union of Crystallography
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; free-electron lasers; serial femto­second crystallography; membrane proteins; two-dimensional crystals
OSTI Identifier:
1481810
Alternate Identifier(s):
OSTI ID: 1493572

Casadei, Cecilia M., Nass, Karol, Barty, Anton, Hunter, Mark S., Padeste, Celestino, Tsai, Ching -Ju, Boutet, Sébastien, Messerschmidt, Marc, Sala, Leonardo, Williams, Garth J., Ozerov, Dmitry, Coleman, Matthew, Li, Xiao -Dan, Frank, Matthias, and Pedrini, Bill. Structure-factor amplitude reconstruction from serial femtosecond crystallography of two-dimensional membrane-protein crystals. United States: N. p., Web. doi:10.1107/S2052252518014641.
Casadei, Cecilia M., Nass, Karol, Barty, Anton, Hunter, Mark S., Padeste, Celestino, Tsai, Ching -Ju, Boutet, Sébastien, Messerschmidt, Marc, Sala, Leonardo, Williams, Garth J., Ozerov, Dmitry, Coleman, Matthew, Li, Xiao -Dan, Frank, Matthias, & Pedrini, Bill. Structure-factor amplitude reconstruction from serial femtosecond crystallography of two-dimensional membrane-protein crystals. United States. doi:10.1107/S2052252518014641.
Casadei, Cecilia M., Nass, Karol, Barty, Anton, Hunter, Mark S., Padeste, Celestino, Tsai, Ching -Ju, Boutet, Sébastien, Messerschmidt, Marc, Sala, Leonardo, Williams, Garth J., Ozerov, Dmitry, Coleman, Matthew, Li, Xiao -Dan, Frank, Matthias, and Pedrini, Bill. 2019. "Structure-factor amplitude reconstruction from serial femtosecond crystallography of two-dimensional membrane-protein crystals". United States. doi:10.1107/S2052252518014641.
@article{osti_1481810,
title = {Structure-factor amplitude reconstruction from serial femtosecond crystallography of two-dimensional membrane-protein crystals},
author = {Casadei, Cecilia M. and Nass, Karol and Barty, Anton and Hunter, Mark S. and Padeste, Celestino and Tsai, Ching -Ju and Boutet, Sébastien and Messerschmidt, Marc and Sala, Leonardo and Williams, Garth J. and Ozerov, Dmitry and Coleman, Matthew and Li, Xiao -Dan and Frank, Matthias and Pedrini, Bill},
abstractNote = {Serial femtosecond crystallography of two-dimensional membrane-protein crystals at X-ray free-electron lasers has the potential to address the dynamics of functionally relevant large-scale motions, which can be sterically hindered in three-dimensional crystals and suppressed in cryocooled samples. In previous work, diffraction data limited to a two-dimensional reciprocal-space slice were evaluated and it was demonstrated that the low intensity of the diffraction signal can be overcome by collecting highly redundant data, thus enhancing the achievable resolution. Here, the application of a newly developed method to analyze diffraction data covering three reciprocal-space dimensions, extracting the reciprocal-space map of the structure-factor amplitudes, is presented. Despite the low resolution and completeness of the data set, it is shown by molecular replacement that the reconstructed amplitudes carry meaningful structural information. Furthermore, it appears that these intrinsic limitations in resolution and completeness from two-dimensional crystal diffraction may be overcome by collecting highly redundant data along the three reciprocal-space axes, thus allowing the measurement of large-scale dynamics in pump–probe experiments.},
doi = {10.1107/S2052252518014641},
journal = {IUCrJ},
number = 1,
volume = 6,
place = {United States},
year = {2019},
month = {1}
}

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