Global fitting of multiple data frames from SEC-SAXS to investigate the structure of next-generation nanodiscs
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Global fitting of multiple data frames from SEC-SAXS to investigate the structure of next-generation nanodiscs. / Barclay, Abigail; Johansen, Nicolai Tidemand; Tidemand, Frederik Grønbæk; Arleth, Lise; Pedersen, Martin Cramer.
In: Acta Crystallographica Section D: Biological Crystallography, Vol. 78, 2022, p. 483-493.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Global fitting of multiple data frames from SEC-SAXS to investigate the structure of next-generation nanodiscs
AU - Barclay, Abigail
AU - Johansen, Nicolai Tidemand
AU - Tidemand, Frederik Grønbæk
AU - Arleth, Lise
AU - Pedersen, Martin Cramer
PY - 2022
Y1 - 2022
N2 - The combination of online size-exclusion chromatography and small-angle X-ray scattering (SEC-SAXS) is rapidly becoming a key technique for structural investigations of elaborate biophysical samples in solution. Here, a novel model-refinement strategy centred around the technique is outlined and its utility is demonstrated by analysing data series from several SEC-SAXS experiments on phospholipid bilayer nanodiscs. Using this method, a single model was globally refined against many frames from the same data series, thereby capturing the frame-to-frame tendencies of the irradiated sample. These are compared with models refined in the traditional manner, in which refinement is based on the average profile of a set of consecutive frames from the same data series without an in-depth comparison of individual frames. This is considered to be an attractive model-refinement scheme as it considerably lowers the total number of parameters refined from the data series, produces tendencies that are automatically consistent between frames, and utilizes a considerably larger portion of the recorded data than is often performed in such experiments. Additionally, a method is outlined for correcting a measured UV absorption signal by accounting for potential peak broadening by the experimental setup.
AB - The combination of online size-exclusion chromatography and small-angle X-ray scattering (SEC-SAXS) is rapidly becoming a key technique for structural investigations of elaborate biophysical samples in solution. Here, a novel model-refinement strategy centred around the technique is outlined and its utility is demonstrated by analysing data series from several SEC-SAXS experiments on phospholipid bilayer nanodiscs. Using this method, a single model was globally refined against many frames from the same data series, thereby capturing the frame-to-frame tendencies of the irradiated sample. These are compared with models refined in the traditional manner, in which refinement is based on the average profile of a set of consecutive frames from the same data series without an in-depth comparison of individual frames. This is considered to be an attractive model-refinement scheme as it considerably lowers the total number of parameters refined from the data series, produces tendencies that are automatically consistent between frames, and utilizes a considerably larger portion of the recorded data than is often performed in such experiments. Additionally, a method is outlined for correcting a measured UV absorption signal by accounting for potential peak broadening by the experimental setup.
KW - small-angle scattering
KW - size-exclusion chromatography
KW - phospholipid nanodiscs
KW - model refinement
KW - ANGLE X-RAY
KW - PHOSPHOLIPID-BILAYER NANODISCS
KW - SCATTERING DATA
KW - NEUTRON-SCATTERING
KW - MEMBRANE-PROTEINS
KW - COMPLEX
KW - NANOPARTICLES
KW - DYNAMICS
KW - SYSTEMS
KW - MODEL
U2 - 10.1107/S2059798322001838
DO - 10.1107/S2059798322001838
M3 - Journal article
C2 - 35362471
VL - 78
SP - 483
EP - 493
JO - Acta Crystallographica Section D: Biological Crystallography
JF - Acta Crystallographica Section D: Biological Crystallography
SN - 2059-7983
ER -
ID: 303442743