PyMDA: microcrystal data assembly using Python

• Published in: Journal of applied crystallography Vol. 53; no. 1; pp. 277 - 281
• Main Authors: Takemaru, Lina, Guo, Gongrui, Zhu, Ping, Hendrickson, Wayne A., McSweeney, Sean, Liu, Qun
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.02.2020; Blackwell Publishing Ltd
• Subjects: Assembling; Assembly; Computer Programs; Crystallography; Crystals; data assembly; Macromolecules; Microcrystals; multi‐crystal; Python; Radiation damage; Signal quality; Structural analysis; X‐ray crystallography; X-ray crystallography; multi-crystal; microcrystals; data assembly; radiation damage; Python
• ISSN: 1600-5767; 0021-8898; 1600-5767
• DOI: 10.1107/S160057671901673X

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. A Python program to assemble radiation‐damaged and partial diffraction data sets from microcrystals is described.