Simulating neutron protein crystallography experiments: applications to the development of the NMX instrument at ESS.

IF 4.3 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Acta Crystallographica. Section D, Structural Biology Pub Date : 2026-07-01 Epub Date: 2026-06-21 DOI:10.1107/S205979832600584X

Mads Bertelsen, Peter K Willendrup, Sunyoung Yoo, Adriano Meligrana, David McDonagh, Justin Bergmann, Esko Oksanen, Aaron D Finke

引用次数: 0

Abstract

Monte Carlo neutron ray-tracing simulations of time-of-flight (TOF)-Laue neutron macromolecular crystal diffraction (n-MX) using the McStas software package were performed for the upcoming NMX Macromolecular Diffractometer at the European Spallation Source. Splitting neutron rays that arrive at the crystal leads to dramatic improvements in event formation with minimal computational overhead. The simulated event-probability data were sampled using a new single-pass weighted reservoir-sampling method, and processed like real n-MX data using DIALS. The effects of air and beamstop scatter on simulated data were investigated.

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模拟中子蛋白晶体学实验：在ESS NMX仪器研制中的应用。

利用McStas软件包对即将在欧洲散裂源研制的NMX大分子衍射仪进行了飞行时间(TOF)-Laue中子大分子晶体衍射（n-MX）的蒙特卡罗中子射线示踪模拟。到达晶体的分裂中子射线以最小的计算开销显著改善了事件的形成。模拟的事件概率数据采用一种新的单次加权油藏采样方法进行采样，并使用DIALS进行实际n-MX数据的处理。研究了空气散射和波束散射对模拟数据的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica. Section D, Structural Biology BIOCHEMICAL RESEARCH METHODSBIOCHEMISTRY &-BIOCHEMISTRY & MOLECULAR BIOLOGY

CiteScore

4.50

自引率

13.60%

发文量

216

期刊介绍： Acta Crystallographica Section D welcomes the submission of articles covering any aspect of structural biology, with a particular emphasis on the structures of biological macromolecules or the methods used to determine them. Reports on new structures of biological importance may address the smallest macromolecules to the largest complex molecular machines. These structures may have been determined using any structural biology technique including crystallography, NMR, cryoEM and/or other techniques. The key criterion is that such articles must present significant new insights into biological, chemical or medical sciences. The inclusion of complementary data that support the conclusions drawn from the structural studies (such as binding studies, mass spectrometry, enzyme assays, or analysis of mutants or other modified forms of biological macromolecule) is encouraged. Methods articles may include new approaches to any aspect of biological structure determination or structure analysis but will only be accepted where they focus on new methods that are demonstrated to be of general applicability and importance to structural biology. Articles describing particularly difficult problems in structural biology are also welcomed, if the analysis would provide useful insights to others facing similar problems.