pinkIndexer – a universal indexer for pink-beam X-ray and electron diffraction snapshots

Link:
Autor/in:
Verlag/Körperschaft:
Hamburg University of Technology
Erscheinungsjahr:
2020
Medientyp:
Text
Schlagwort:
  • 004: Informatik
Beschreibung:
  • A crystallographic indexing algorithm,pinkIndexer, is presented for the analysisof snapshot diffraction patterns. It can be used in a variety of contexts includingmeasurements made with a monochromatic radiation source, a polychromaticsource or with radiation of very short wavelength. As such, the algorithm isparticularly suited to automated data processing for two emerging measurementtechniques for macromolecular structure determination: serial pink-beam X-raycrystallography and serial electron crystallography, which until now lackedreliable programs for analyzing many individual diffraction patterns fromcrystals of uncorrelated orientation. The algorithm requires approximateknowledge of the unit-cell parameters of the crystal, but not the wavelengthsassociated with each Bragg spot. The use ofpinkIndexeris demonstrated byobtaining 1005 lattices from a published pink-beam serial crystallography dataset that had previously yielded 140 indexed lattices. Additionally, in tests onexperimental serial crystallography diffraction data recorded with quasi-monochromatic X-rays and with electrons the algorithm indexed more patternsthan other programs tested.
Beziehungen:
DOI 10.1107/S2053273319015559
Lizenzen:
  • info:eu-repo/semantics/openAccess
  • https://creativecommons.org/licenses/by/4.0/
Quellsystem:
TUHH Open Research

Interne Metadaten
Quelldatensatz
oai:tore.tuhh.de:11420/4996