PyMDA : microcrystal data assembly using Python

Takemaru, Lina; Guo, Gongrui; Zhu, Ping; Hendrickson, Wayne A.; McSweeney, Sean; Liu, Qun

doi:10.1107/S160057671901673X

Title: PyMDA : microcrystal data assembly using Python

Journal Article · 01 February 2020 · Journal of Applied Crystallography (Online)

DOI: https://doi.org/10.1107/S160057671901673X · OSTI ID:1617953

Takemaru, Lina; Guo, Gongrui; Zhu, Ping; Hendrickson, Wayne A.;

;

The recent developments at microdiffraction X-ray beamlines are making microcrystals of macromolecules appealing subjects for routine structural analysis. Microcrystal diffraction data collected at synchrotron microdiffraction beamlines may be radiation damaged with incomplete data per microcrystal and with unit-cell variations. A multi-stage data assembly method has previously been designed for microcrystal synchrotron crystallography. Here the strategy has been implemented as a Python program for microcrystal data assembly ( PyMDA ). PyMDA optimizes microcrystal data quality including weak anomalous signals through iterative crystal and frame rejections. Beyond microcrystals, PyMDA may be applicable for assembling data sets from larger crystals for improved data quality.

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Sponsoring Organization:: USDOE

OSTI ID:: 1617953

Journal Information:: Journal of Applied Crystallography (Online), Journal Name: Journal of Applied Crystallography (Online) Journal Issue: 1 Vol. 53; ISSN 1600-5767; ISSN JACGAR

Publisher:: International Union of Crystallography (IUCr)Copyright Statement

Country of Publication:: Denmark

Language:: English

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