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Principal Investigator: Aaron Samuel Brewster
Organization: UNIVERSITY OF CALIF-LAWRENC BERKELEY LAB
Fiscal Year: 2024
Award: $1,204,713
Funding agency: National Institute of General Medical Sciences
Project Summary/Abstract
X-ray crystallography is a powerful tool for determining the atomic positions of proteins, used by researchers at
synchrotrons and X-ray free electron lasers. Typically, the crystal is exposed to X-rays, which diffract and are
collected on a detector to create diffraction patterns. These patterns are processed by software designed to
seek out weak signal on the images and create datasets from which the protein structure can be solved.
The DIALS diffraction data processing package is a mature product produced in collaboration between
LBNL and Diamond Light Source (UK) that has primarily been supported in the US by research funding. DIALS
is used at a number of synchrotrons world-wide for regular processing of user datasets and has been used at X-
ray free electron lasers for fast processing of large datasets collected at hundreds to thousands of images per
second. The program allows fast feedback of data quality when incorporated into automated processing that
allows users to quickly make decisions about beamline operation and experimental direction. This has allowed
researchers to produce high-impact structures in general biological fields, including human diseases such as
COVID-19 and malaria, and energy research such as photosynthesis.
This proposal would create a US R24 National Resource for the DIALS diffraction data processing
package. The Resource would move DIALS funding in the US from primarily R01 research funding to a
combination of separate research funding and operational funding from this proposal. The operational funding
would be to support codebase optimization, maintenance, and refactoring, a build-and-release schedule, and
new robust and adaptable user interfaces. Further, it would provide user outreach and training, both for general
users, and through on-site training for beamline scientists to help with software integration into existing pipelines.
The end result will be a well-maintained and documented software package used at synchrotrons and
XFELs for routine data analysis without user intervention, and robust support for difficult cases.
Terms: <Acceleration><Achievement><Achievement Attainment><Address><Adoption><Advisory Committees><Biological><COVID-19><CV-19><Cell Communication and Signaling><Cell Signaling><Code><Coding System><Collaborations><Communities><Computer Software Tools><Computer software><Coronavirus Infectious Disease 2019><Crystallographies><Crystallography><Data><Data Analyses><Data Analysis><Data Collection><Data Files><Data Set><Decision Making><Dependence><Designing computer software><Development><Development and Research><Diamond><Disease><Disease Progression><Disorder><Documentation><Drug Design><Education and Outreach><Ensure><Environment><Exposure to><Feedback><Funding><Future><Goals><Graphical interface><Health><Human><Image><Individual><Instruction and Outreach><International><Intervention><Intervention Strategies><Intracellular Communication and Signaling><Investigators><Libraries><Life><Light><Maintenance><Malaria><Memory><Modern Man><Molecular><Outcome><Paludism><Pattern><Performance><Phase><Photoradiation><Photosynthesis><Plasmodium Infections><Position><Positioning Attribute><Process><Progress Reports><Proteins><Pythons><R & D><R&D><R24><Reading><Research><Research Personnel><Research Resources><Researchers><Resources><Roentgen Rays><Schedule><Scientist><Signal Transduction><Signal Transduction Systems><Signaling><Single Crystal Diffraction><Site><Software><Software Design><Software Tools><Source><Speed><Structure><Synchrotrons><System><Task Forces><Technology><Testing><Training><Training and Outreach><Tutoring and Outreach><Update><Vaccines><Writing><X Ray Crystallographies><X-Radiation><X-Ray Crystallography><X-Ray Diffraction Crystallography><X-Ray Radiation><X-Ray/Neutron Crystallography><X-ray><Xray><Xray Crystallography><Xray free electron laser><advisory team><base><bases><beamline><biologic><biological signal transduction><cluster computing><combat><computerized data processing><coronavirus disease 2019><coronavirus disease-19><coronavirus infectious disease-19><data archive><data archives><data grid><data interpretation><data processing><data quality><datagrid><design><designing><detector><developmental><disease control><disorder control><distributed computing><experiment><experimental research><experimental study><experiments><file format><flexibility><flexible><graphic user interface><graphical user interface><human disease><imaging><improved><interventional strategy><large data sets><large datasets><open source><operation><operations><portability><programs><protein structure><protein structures><proteins structure><research and development><software toolkit><software user interface><structural biology><tech development><technology development><tool><x-ray FEL><x-ray free-electron laser>