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DIALS / CCTBX: Serial crystallography computational methods aimed at biomolecular function

Award Number: R01GM117126
ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES
OPDIV: NIH
AWARD CLASS: DISCRETIONARY
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 03/16/2016
PERIOD OF PERFORMANCE END DATE: 02/29/2024

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DIALS / CCTBX: Serial crystallography computational methods aimed at biomolecular function - Basic biochemical mechanisms fundamental to human health arise from understanding the structure of large biological molecules, both proteins and nucleic acids. X-ray crystallography has been a key method for uncovering their structure and function. This project will develop computational methods needed to enable the use of serial X-ray crystallography techniques. Serial crystallography, performed at either third generation synchrotron beamlines or X-ray free-electron lasers (XFEL), is emerging as a way to determine molecular structure using crystals that are probed once with a short X-ray pulse and then exchanged for a new sample. This a departure from traditional single-crystal experiments where the crystal is rotated in the beam to assemble a full data set, but which require large crystals, coupled with cryocooling to slow down the effects of radiation damage. Serial crystallography, in contrast, is performed with an extremely short X-ray pulse, which probes the structure before radiation damage occurs, and at normal physiological temperatures, where the full range of available molecular conformations can be revealed. The software toolkits DIALS (Diffraction Integration for Advanced Light Sources) and CCTBX (Computational Crystallography Toolbox) extract information from the diffraction pattern consisting of Bragg spots, the analysis of which eventually leads to molecular structure. This proposal re-examines the established data processing patterns that have existed for many decades, and favors new models that are specifically customized for serial crystallography, making systematic corrections to the measurements that have not previously been treated properly. This will lead to improved accuracy, even to the level of locating a single electron in a protein. Software will be deployed in cooperation with several XFEL lightsources worldwide including but not limited to LCLS (Stanford), EuXFEL (Germany), and SwissFEL (Switzerland), and at several synchrotron sources such as SSRL (Stanford), ESRF (France), and Diamond (UK). Code will be distributed in an open source, community-oriented software architecture that can be adapted by beamline scientists to accommodate new instrumentation, in a field where rapid hardware advances are expected to continue for many years.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2023 ( Subtotal = $711,324 )
2023	2023	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	000	8	3/16/2023	NON-COMPETING CONTINUATION	$711,324
														Subtotal = $711,324

Issue Date FY: 2022 ( Subtotal = $711,324 )
2022	2022	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	001	7	6/27/2022	NON-COMPETING CONTINUATION	$71,133
2022	2022	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	000	7	2/17/2022	NON-COMPETING CONTINUATION	$640,191
														Subtotal = $711,324

Issue Date FY: 2021 ( Subtotal = $711,324 )
2021	2021	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	000	6	2/24/2021	NON-COMPETING CONTINUATION	$711,324
														Subtotal = $711,324

Issue Date FY: 2020 ( Subtotal = $763,775 )
2020	2020	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	003	5	9/19/2020	COMPETING CONTINUATION	$110,895
2020	2020	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	001	5	3/11/2020	COMPETING CONTINUATION	$763,775
2020	2019	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	000	4	3/10/2020	NON-COMPETING CONTINUATION	$0
2020	2019	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	002	4	9/19/2020	NON-COMPETING CONTINUATION	-$110,895
														Subtotal = $763,775

Issue Date FY: 2019 ( Subtotal = $755,063 )
2019	2019	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	000	4	2/22/2019	NON-COMPETING CONTINUATION	$755,063
														Subtotal = $755,063

Issue Date FY: 2018 ( Subtotal = $765,333 )
2018	2018	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	001	3	5/10/2018	NON-COMPETING CONTINUATION	$76,534
2018	2018	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	000	3	2/13/2018	NON-COMPETING CONTINUATION	$688,799
														Subtotal = $765,333

Issue Date FY: 2017 ( Subtotal = $779,536 )
2017	2017	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	001	2	6/6/2017	NON-COMPETING CONTINUATION	$77,955
2017	2017	REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE	1 CYCLOTRON RD	BERKELEY	CA	94720	ALAMEDA	USA	Biomedical Research and Research Training	000	2	2/20/2017	NON-COMPETING CONTINUATION	$701,581
														Subtotal = $779,536

Issue Date FY: 2016 ( Subtotal = $883,049 )
2016	2016	LAWRENCE BERKELEY LABORATORY	POST OFFICE BOX 528	BERKELEY	CA	94701	ALAMEDA	USA	Biomedical Research and Research Training	000	1	3/1/2016	NEW	$851,566
2016	2016	LAWRENCE BERKELEY LABORATORY	POST OFFICE BOX 528	BERKELEY	CA	94701	ALAMEDA	USA	Biomedical Research and Research Training	001	1	5/26/2016	SUPPLEMENT FOR EXPANSION	$31,483
														Subtotal = $883,049

Grand Total All Awards = $6,080,728

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DIALS / CCTBX: Serial crystallography computational methods aimed at biomolecular function

Award Number: R01GM117126

ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES

OPDIV: NIH

AWARD CLASS: DISCRETIONARY

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

PERIOD OF PERFORMANCE START DATE: 03/16/2016

PERIOD OF PERFORMANCE END DATE: 02/29/2024

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