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Title: Solution scattering at the Life Science X-ray Scattering (LiX) beamline

Abstract

This work reports the instrumentation and software implementation at the Life Science X-ray Scattering (LiX) beamline at NSLS-II in support of biomolecular solution scattering. For automated static measurements, samples are stored in PCR tubes and grouped in 18-position sample holders. Unattended operations are enabled using a six-axis robot that exchanges sample holders between a storage box and a sample handler, transporting samples from the PCR tubes to the X-ray beam for scattering measurements. The storage box has a capacity of 20 sample holders. At full capacity, the measurements on all samples last for ∼9 h. For in-line size-exclusion chromatography, the beamline-control software coordinates with a commercial high-performance liquid chromatography (HPLC) system to measure multiple samples in batch mode. The beamline can switch between static and HPLC measurements instantaneously. In all measurements, the scattering data span a wide q -range of typically 0.006–3.2 Å −1 . Functionalities in the Python package py4xs have been developed to support automated data processing, including azimuthal averaging, merging data from multiple detectors, buffer scattering subtraction, data storage in HDF5 format and exporting the final data in a three-column text format that is acceptable by most data analysis tools. These functionalities have been integrated into graphical user interfacesmore » that run in Jupyter notebooks, with hooks for external data analysis software.« less

Authors:
ORCiD logo; ; ; ; ;
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1616491
Alternate Identifier(s):
OSTI ID: 1631932
Report Number(s):
BNL-215975-2020-JAAM
Journal ID: ISSN 1600-5775; JSYRES; PII: S1600577520002362
Grant/Contract Number:  
KP1605010; SC0012704
Resource Type:
Published Article
Journal Name:
Journal of Synchrotron Radiation (Online)
Additional Journal Information:
Journal Name: Journal of Synchrotron Radiation (Online) Journal Volume: 27 Journal Issue: 3; Journal ID: ISSN 1600-5775
Publisher:
International Union of Crystallography (IUCr)
Country of Publication:
Denmark
Language:
English
Subject:
60 APPLIED LIFE SCIENCES; SAXS; WAXS; solution scattering; SEC-SAXS; automation

Citation Formats

Yang, Lin, Antonelli, Stephen, Chodankar, Shirish, Byrnes, James, Lazo, Edwin, and Qian, Kun. Solution scattering at the Life Science X-ray Scattering (LiX) beamline. Denmark: N. p., 2020. Web. doi:10.1107/S1600577520002362.
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Yang, Lin, Antonelli, Stephen, Chodankar, Shirish, Byrnes, James, Lazo, Edwin, & Qian, Kun. Solution scattering at the Life Science X-ray Scattering (LiX) beamline. Denmark. https://doi.org/10.1107/S1600577520002362
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Yang, Lin, Antonelli, Stephen, Chodankar, Shirish, Byrnes, James, Lazo, Edwin, and Qian, Kun. Tue . "Solution scattering at the Life Science X-ray Scattering (LiX) beamline". Denmark. https://doi.org/10.1107/S1600577520002362.
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@article{osti_1616491,
title = {Solution scattering at the Life Science X-ray Scattering (LiX) beamline},
author = {Yang, Lin and Antonelli, Stephen and Chodankar, Shirish and Byrnes, James and Lazo, Edwin and Qian, Kun},
abstractNote = {This work reports the instrumentation and software implementation at the Life Science X-ray Scattering (LiX) beamline at NSLS-II in support of biomolecular solution scattering. For automated static measurements, samples are stored in PCR tubes and grouped in 18-position sample holders. Unattended operations are enabled using a six-axis robot that exchanges sample holders between a storage box and a sample handler, transporting samples from the PCR tubes to the X-ray beam for scattering measurements. The storage box has a capacity of 20 sample holders. At full capacity, the measurements on all samples last for ∼9 h. For in-line size-exclusion chromatography, the beamline-control software coordinates with a commercial high-performance liquid chromatography (HPLC) system to measure multiple samples in batch mode. The beamline can switch between static and HPLC measurements instantaneously. In all measurements, the scattering data span a wide q -range of typically 0.006–3.2 Å −1 . Functionalities in the Python package py4xs have been developed to support automated data processing, including azimuthal averaging, merging data from multiple detectors, buffer scattering subtraction, data storage in HDF5 format and exporting the final data in a three-column text format that is acceptable by most data analysis tools. These functionalities have been integrated into graphical user interfaces that run in Jupyter notebooks, with hooks for external data analysis software.},
doi = {10.1107/S1600577520002362},
journal = {Journal of Synchrotron Radiation (Online)},
number = 3,
volume = 27,
place = {Denmark},
year = {Tue Mar 31 00:00:00 EDT 2020},
month = {Tue Mar 31 00:00:00 EDT 2020}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1107/S1600577520002362
Copyright Statement
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Citation Metrics:
Cited by: 22 works
Citation information provided by
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Figures / Tables:

Figure 1 Figure 1: (a) The overall layout of the solution scattering instrumentation at LiX, with the following components: (A) guard slits, (B) flow cell, (C) WAXS chamber, (D) and (E) WAXS detectors, (F) bellow-based SAXS flight path, (G) SAXS detector, and (I) fluorescence detector. A mica-window-terminated beam tube extends vacuum frommore » the guard slits to just upstream of the flow cell. Another mica window on the nose cone on the WAXS chamber terminates the vacuum in the detector chamber. (b) A photograph of the PCR tube holder being partially loaded into the solution sample handler. Two PCR tubes are visible. (c) A photograph of the complete solution scattering setup at LiX, with these components: (A) the Staubli 6-axis robot, (B) the solution scattering sample handler, (C) the sample storage unit, and (D) the HPLC system. The x-ray beam enters from the right. As a reference for scale, the sample storage unit is 45 cm high, 18 cm wide (along the beam direction), and 14 cm deep.« less
All figures and tables (5 total)
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Works referenced in this record:

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