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FragMAX:MAX IV 实验室的碎片筛选平台。

FragMAX: the fragment-screening platform at the MAX IV Laboratory.

机构信息

BioMAX, MAX IV Laboratory, Fotongatan 2, 224 84 Lund, Sweden.

Department of Biology and Lund Protein Production Platform, Lund University, Sölvegatan 35, 22362 Lund, Sweden.

出版信息

Acta Crystallogr D Struct Biol. 2020 Aug 1;76(Pt 8):771-777. doi: 10.1107/S205979832000889X. Epub 2020 Jul 27.

Abstract

Advances in synchrotron storage rings and beamline automation have pushed data-collection rates to thousands of data sets per week. With this increase in throughput, massive projects such as in-crystal fragment screening have become accessible to a larger number of research groups. The quality of support offered at large-scale facilities allows medicinal chemistry-focused or biochemistry-focused groups to supplement their research with structural biology. Preparing the experiment, analysing multiple data sets and prospecting for interesting complexes of protein and fragments require, for both newcomers and experienced users, efficient management of the project and extensive computational power for data processing and structure refinement. Here, FragMAX, a new complete platform for fragment screening at the BioMAX beamline of the MAX IV Laboratory, is described. The ways in which users are assisted in X-ray-based fragment screenings and in which the fourth-generation storage ring available at the facility is best exploited are also described.

摘要

同步辐射储存环和光束线自动化的进步将数据采集率提高到了每周数千个数据集。随着吞吐量的增加,像在晶体中进行碎片筛选这样的大规模项目已经能够被更多的研究小组所接受。大型设施提供的支持质量使得专注于药物化学或生物化学的小组能够将结构生物学纳入他们的研究中。对于新手和有经验的用户来说,准备实验、分析多个数据集以及寻找蛋白质和碎片的有趣复合物,都需要有效地管理项目,并需要大量的计算能力来进行数据处理和结构精修。这里描述了一种新的完整的用于 MAX IV 实验室 BioMAX 光束线的基于 X 射线的碎片筛选平台——FragMAX。同时还介绍了如何协助用户进行基于 X 射线的碎片筛选,以及如何充分利用该设施中提供的第四代储存环。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/476d/7397489/ab4f0f6afa9b/d-76-00771-fig1.jpg

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