Femtosecond protein nanocrystallography- Data analysis methods

Richard Kirian, Xiaoyu Wang, Uwe Weierstall, Kevin Schmidt, John Spence, Mark Hunter, Petra Fromme, Thomas White, Henry N. Chapman, James Holton

Research output: Contribution to journalArticle

155 Citations (Scopus)

Abstract

X-ray diffraction patterns may be obtained from individual submicron protein nanocrystals using a femtosecond pulse from a free-electron X-ray laser. Many single-shot patterns are read out every second from a stream of nanocrystals lying in random orientations. The short pulse terminates before significant atomic (or electronic) motion commences, minimizing radiation damage. Simulated patterns for Photosystem I nanocrystals are used to develop a method for recovering structure factors from tens of thousands of snapshot patterns from nanocrystals varying in size, shape and orientation. We determine the number of shots needed for a required accuracy in structure factor measurement and resolution, and investigate the convergence of our Monte-Carlo integration method.

Original languageEnglish (US)
Pages (from-to)5713-5723
Number of pages11
JournalOptics Express
Volume18
Issue number6
DOIs
StatePublished - Mar 15 2010

Fingerprint

nanocrystals
proteins
shot
pulses
radiation damage
free electrons
x rays
diffraction patterns
electronics
lasers

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Femtosecond protein nanocrystallography- Data analysis methods. / Kirian, Richard; Wang, Xiaoyu; Weierstall, Uwe; Schmidt, Kevin; Spence, John; Hunter, Mark; Fromme, Petra; White, Thomas; Chapman, Henry N.; Holton, James.

In: Optics Express, Vol. 18, No. 6, 15.03.2010, p. 5713-5723.

Research output: Contribution to journalArticle

Kirian, Richard ; Wang, Xiaoyu ; Weierstall, Uwe ; Schmidt, Kevin ; Spence, John ; Hunter, Mark ; Fromme, Petra ; White, Thomas ; Chapman, Henry N. ; Holton, James. / Femtosecond protein nanocrystallography- Data analysis methods. In: Optics Express. 2010 ; Vol. 18, No. 6. pp. 5713-5723.
@article{054196f16fbc4e33abdb1971ac00e526,
title = "Femtosecond protein nanocrystallography- Data analysis methods",
abstract = "X-ray diffraction patterns may be obtained from individual submicron protein nanocrystals using a femtosecond pulse from a free-electron X-ray laser. Many single-shot patterns are read out every second from a stream of nanocrystals lying in random orientations. The short pulse terminates before significant atomic (or electronic) motion commences, minimizing radiation damage. Simulated patterns for Photosystem I nanocrystals are used to develop a method for recovering structure factors from tens of thousands of snapshot patterns from nanocrystals varying in size, shape and orientation. We determine the number of shots needed for a required accuracy in structure factor measurement and resolution, and investigate the convergence of our Monte-Carlo integration method.",
author = "Richard Kirian and Xiaoyu Wang and Uwe Weierstall and Kevin Schmidt and John Spence and Mark Hunter and Petra Fromme and Thomas White and Chapman, {Henry N.} and James Holton",
year = "2010",
month = "3",
day = "15",
doi = "10.1364/OE.18.005713",
language = "English (US)",
volume = "18",
pages = "5713--5723",
journal = "Optics Express",
issn = "1094-4087",
publisher = "The Optical Society",
number = "6",

}

TY - JOUR

T1 - Femtosecond protein nanocrystallography- Data analysis methods

AU - Kirian, Richard

AU - Wang, Xiaoyu

AU - Weierstall, Uwe

AU - Schmidt, Kevin

AU - Spence, John

AU - Hunter, Mark

AU - Fromme, Petra

AU - White, Thomas

AU - Chapman, Henry N.

AU - Holton, James

PY - 2010/3/15

Y1 - 2010/3/15

N2 - X-ray diffraction patterns may be obtained from individual submicron protein nanocrystals using a femtosecond pulse from a free-electron X-ray laser. Many single-shot patterns are read out every second from a stream of nanocrystals lying in random orientations. The short pulse terminates before significant atomic (or electronic) motion commences, minimizing radiation damage. Simulated patterns for Photosystem I nanocrystals are used to develop a method for recovering structure factors from tens of thousands of snapshot patterns from nanocrystals varying in size, shape and orientation. We determine the number of shots needed for a required accuracy in structure factor measurement and resolution, and investigate the convergence of our Monte-Carlo integration method.

AB - X-ray diffraction patterns may be obtained from individual submicron protein nanocrystals using a femtosecond pulse from a free-electron X-ray laser. Many single-shot patterns are read out every second from a stream of nanocrystals lying in random orientations. The short pulse terminates before significant atomic (or electronic) motion commences, minimizing radiation damage. Simulated patterns for Photosystem I nanocrystals are used to develop a method for recovering structure factors from tens of thousands of snapshot patterns from nanocrystals varying in size, shape and orientation. We determine the number of shots needed for a required accuracy in structure factor measurement and resolution, and investigate the convergence of our Monte-Carlo integration method.

UR - http://www.scopus.com/inward/record.url?scp=77949588458&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77949588458&partnerID=8YFLogxK

U2 - 10.1364/OE.18.005713

DO - 10.1364/OE.18.005713

M3 - Article

C2 - 20389587

AN - SCOPUS:77949588458

VL - 18

SP - 5713

EP - 5723

JO - Optics Express

JF - Optics Express

SN - 1094-4087

IS - 6

ER -