Insights into Photosystem II from Isomorphous Difference Fourier Maps of Femtosecond X-ray Diffraction Data and Quantum Mechanics/Molecular Mechanics Structural Models

Jimin Wang, Mikhail Askerka, Gary W Brudvig, Victor S. Batista

Research output: Contribution to journalReview article

12 Citations (Scopus)

Abstract

Understanding structure-function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metal centers, and different kinetics of the S-state transition in microcrystals compared to solution. Here, we summarize recent advances and outstanding challenges in PSII structure-function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.

Original languageEnglish
Pages (from-to)397-407
Number of pages11
JournalACS Energy Letters
Volume2
Issue number2
DOIs
Publication statusPublished - Feb 10 2017

Fingerprint

Molecular mechanics
Photosystem II Protein Complex
Quantum theory
X ray lasers
X ray crystallography
Free electron lasers
X ray diffraction
Spectroscopy
Microcrystals
Radiation damage
Biomimetics
Laser radiation
Heavy metals
Heavy Metals
Diffraction
Atoms
Kinetics
Oxygen

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Materials Chemistry

Cite this

Insights into Photosystem II from Isomorphous Difference Fourier Maps of Femtosecond X-ray Diffraction Data and Quantum Mechanics/Molecular Mechanics Structural Models. / Wang, Jimin; Askerka, Mikhail; Brudvig, Gary W; Batista, Victor S.

In: ACS Energy Letters, Vol. 2, No. 2, 10.02.2017, p. 397-407.

Research output: Contribution to journalReview article

@article{cf54dccd494e4e2894dda5a9d7d99b24,
title = "Insights into Photosystem II from Isomorphous Difference Fourier Maps of Femtosecond X-ray Diffraction Data and Quantum Mechanics/Molecular Mechanics Structural Models",
abstract = "Understanding structure-function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metal centers, and different kinetics of the S-state transition in microcrystals compared to solution. Here, we summarize recent advances and outstanding challenges in PSII structure-function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.",
author = "Jimin Wang and Mikhail Askerka and Brudvig, {Gary W} and Batista, {Victor S.}",
year = "2017",
month = "2",
day = "10",
doi = "10.1021/acsenergylett.6b00626",
language = "English",
volume = "2",
pages = "397--407",
journal = "ACS Energy Letters",
issn = "2380-8195",
publisher = "American Chemical Society",
number = "2",

}

TY - JOUR

T1 - Insights into Photosystem II from Isomorphous Difference Fourier Maps of Femtosecond X-ray Diffraction Data and Quantum Mechanics/Molecular Mechanics Structural Models

AU - Wang, Jimin

AU - Askerka, Mikhail

AU - Brudvig, Gary W

AU - Batista, Victor S.

PY - 2017/2/10

Y1 - 2017/2/10

N2 - Understanding structure-function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metal centers, and different kinetics of the S-state transition in microcrystals compared to solution. Here, we summarize recent advances and outstanding challenges in PSII structure-function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.

AB - Understanding structure-function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metal centers, and different kinetics of the S-state transition in microcrystals compared to solution. Here, we summarize recent advances and outstanding challenges in PSII structure-function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.

UR - http://www.scopus.com/inward/record.url?scp=85028972436&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85028972436&partnerID=8YFLogxK

U2 - 10.1021/acsenergylett.6b00626

DO - 10.1021/acsenergylett.6b00626

M3 - Review article

AN - SCOPUS:85028972436

VL - 2

SP - 397

EP - 407

JO - ACS Energy Letters

JF - ACS Energy Letters

SN - 2380-8195

IS - 2

ER -