AutoPX: a new software package to process X‐ray diffraction data from biomacromolecular crystals

A new software package, autoPX, for processing X‐ray diffraction data from biomacromolecular crystals is reported. This processing software package is designed on the basis of novel methods such as the location of diffraction spots by an improved Canny operator, indexing by a modified Fourier transf...

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Bibliographic Details
Published inActa crystallographica. Section D, Biological crystallography. Vol. 78; no. 7; pp. 890 - 902
Main Authors Wang, Lianyu, Yun, Yuehui, Zhu, Zhongliang, Niu, Liwen
Format Journal Article
LanguageEnglish
Published Chester Wiley Subscription Services, Inc 01.07.2022
Subjects
Algorithms
Crystal structure
Crystals
Diffraction
Fourier transforms
Software
Software packages
X-ray diffraction
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Summary:A new software package, autoPX, for processing X‐ray diffraction data from biomacromolecular crystals is reported. This processing software package is designed on the basis of novel methods such as the location of diffraction spots by an improved Canny operator, indexing by a modified Fourier transform, a novel definition of mosaicity that expresses the dispersion state of reciprocal diffraction spots, and the correction of predicted diffraction spot coordinates by homography transform. New programming of some traditional algorithms necessary for integration and scaling is also included. Several examples of crystal structure determination using data from the SSRF beamlines reduced using autoPX, HKL‐2000, DIALS and XDS are also demonstrated, and indicate that autoPX is capable of processing diffraction data from biomacromolecular crystals and providing adequate solutions to problems encountered at the SSRF beamlines.
ISSN:0907-4449
1399-0047
DOI:10.1107/S2059798322005745