CCP4 Cloud for structure determination and project management in macromolecular crystallography.
CCP4 Cloud for structure determination and project management in macromolecular crystallography.
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DOI：
10.1107/s2059798322007987
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发表时间：
2022-09-01
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本文介绍了一个基于CCP4软件包的在线大分子结构测定系统CCP4 Cloud。如今，从衍射图像确定三维大分子结构的进展部分是以增加数据量为代价的。这是由于现代高速、高分辨率探测器的部署、晶体学软件的复杂性和多样性的增加、广泛的数据库和高性能计算的使用。这限制了个人离线计算设备在生产率和可维护性方面可以完成的工作。还有一个问题是长期数据维护和结构解决方案项目的可用性，因为实验观察和存放在PDB中的最终结果之间存在联系。在本文中，CCP4 Cloud是CCP4软件套件的一个新前端，它通过为晶体学计算提供一个在线的、基于云的环境来减轻这些影响。CCP4 Cloud是为高效交付计算能力、数据库服务以及与Web资源无缝集成而开发的。它提供了一个丰富的图形用户界面，允许项目共享和长期存储结构解决方案项目，并可以链接到数据生产设施。该系统随CCP4软件套件7.1及更高版本一起分发，CCP4提供了一个在线公开的CCP4 Cloud实例。
The paper describes CCP4 Cloud, an online system for macromolecular structure determination based on the CCP4 software suite. Nowadays, progress in the determination of three-dimensional macromolecular structures from diffraction images is achieved partly at the cost of increasing data volumes. This is due to the deployment of modern high-speed, high-resolution detectors, the increased complexity and variety of crystallographic software, the use of extensive databases and high-performance computing. This limits what can be accomplished with personal, offline, computing equipment in terms of both productivity and maintainability. There is also an issue of long-term data maintenance and availability of structure-solution projects as the links between experimental observations and the final results deposited in the PDB. In this article, CCP4 Cloud, a new front-end of the CCP4 software suite, is presented which mitigates these effects by providing an online, cloud-based environment for crystallographic computation. CCP4 Cloud was developed for the efficient delivery of computing power, database services and seamless integration with web resources. It provides a rich graphical user interface that allows project sharing and long-term storage for structure-solution projects, and can be linked to data-producing facilities. The system is distributed with the CCP4 software suite version 7.1 and higher, and an online publicly available instance of CCP4 Cloud is provided by CCP4.