title: Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers.
abstract: X-ray free-electron laser (XFEL) sources enable the use of crystallography to solve three-dimensional macromolecular structures under native conditions and without radiation damage. Results to date, however, have been limited by the challenge of deriving accurate Bragg intensities from a heterogeneous population of microcrystals, while at the same time modeling the X-ray spectrum and detector geometry. Here we present a computational approach designed to extract meaningful high-resolution signals from fewer diffraction measurements.
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Johan
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authors.lastname: Hattne
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Nathaniel
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authors.lastname: Echols
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Rosalie
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authors.lastname: Tran
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Jan
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authors.affiliation: 1] Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA. [2].
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Gildea
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Aaron S
authors.initials: AS
authors.lastname: Brewster
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Roberto
authors.identifier: 0000000253570934
authors.initials: R
authors.lastname: Alonso-Mori
authors.affiliation: Max-Volmer-Laboratorium für Biophysikalische Chemie, Technische Universität, Berlin, Germany.
authors.forename: Carina
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authors.lastname: Glöckner
authors.affiliation: Max-Volmer-Laboratorium für Biophysikalische Chemie, Technische Universität, Berlin, Germany.
authors.forename: Julia
authors.initials: J
authors.lastname: Hellmich
authors.affiliation: Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Hartawan
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authors.lastname: Laksmono
authors.affiliation: Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Raymond G
authors.initials: RG
authors.lastname: Sierra
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Benedikt
authors.initials: B
authors.lastname: Lassalle-Kaiser
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Alyssa
authors.initials: A
authors.lastname: Lampe
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Guangye
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authors.lastname: Han
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Sheraz
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authors.lastname: Gul
authors.affiliation: Max-Volmer-Laboratorium für Biophysikalische Chemie, Technische Universität, Berlin, Germany.
authors.forename: Dörte
authors.initials: D
authors.lastname: DiFiore
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Despina
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authors.lastname: Milathianaki
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Alan R
authors.initials: AR
authors.lastname: Fry
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Alan
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authors.lastname: Miahnahri
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: William E
authors.initials: WE
authors.lastname: White
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Donald W
authors.initials: DW
authors.lastname: Schafer
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
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authors.initials: MM
authors.lastname: Seibert
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Jason E
authors.initials: JE
authors.lastname: Koglin
authors.affiliation: Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Dimosthenis
authors.initials: D
authors.lastname: Sokaras
authors.affiliation: Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Tsu-Chien
authors.initials: TC
authors.lastname: Weng
authors.affiliation: 1] Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, California, USA. [2] Department of Physics, AlbaNova, Stockholm University, Stockholm, Sweden.
authors.forename: Jonas
authors.initials: J
authors.lastname: Sellberg
authors.affiliation: Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Matthew J
authors.initials: MJ
authors.lastname: Latimer
authors.affiliation: European Synchrotron Radiation Facility, Grenoble, France.
authors.forename: Pieter
authors.initials: P
authors.lastname: Glatzel
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Petrus H
authors.initials: PH
authors.lastname: Zwart
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Ralf W
authors.initials: RW
authors.lastname: Grosse-Kunstleve
authors.affiliation: 1] Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA. [2] Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Bogan
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Marc
authors.initials: M
authors.lastname: Messerschmidt
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Garth J
authors.initials: GJ
authors.lastname: Williams
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Sébastien
authors.initials: S
authors.lastname: Boutet
authors.affiliation: Institutionen för Kemi, Kemiskt Biologiskt Centrum, Umeå Universitet, Umeå, Sweden.
authors.forename: Johannes
authors.initials: J
authors.lastname: Messinger
authors.affiliation: 1] Max-Volmer-Laboratorium für Biophysikalische Chemie, Technische Universität, Berlin, Germany. [2] Institut für Biologie, Humboldt Universität zu Berlin, Berlin, Germany.
authors.forename: Athina
authors.initials: A
authors.lastname: Zouni
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Junko
authors.initials: J
authors.lastname: Yano
authors.affiliation: Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Menlo Park, California, USA.
authors.forename: Uwe
authors.initials: U
authors.lastname: Bergmann
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Vittal K
authors.initials: VK
authors.lastname: Yachandra
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Paul D
authors.initials: PD
authors.lastname: Adams
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Nicholas K
authors.initials: NK
authors.lastname: Sauter
mesh_terms: D001407:Bacillus / Q000201:enzymology; D002118:Calcium / Q000737:chemistry; D002138:Calibration; D003198:Computer Simulation; D003460:Crystallization; D018360:Crystallography, X-Ray; D004583:Electrons; D004867:Equipment Design; D007834:Lasers; D016013:Likelihood Functions; D046911:Macromolecular Substances / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D009113:Muramidase / Q000737:chemistry; D036103:Nanotechnology; D015203:Reproducibility of Results; D012984:Software; D013820:Thermolysin / Q000737:chemistry; D014965:X-Rays; D015032:Zinc / Q000737:chemistry
chemical_list: D046911:Macromolecular Substances; D009113:Muramidase; D013820:Thermolysin; D015032:Zinc; D002118:Calcium