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CCP4 云服务:用于大分子晶体学中的结构测定和项目管理。

CCP4 Cloud for structure determination and project management in macromolecular crystallography.

机构信息

Scientific Computing Department, Science and Technology Facilities Council UK, Didcot OX11 0FA, United Kingdom.

Structural Studies Division, MRC Laboratory for Structural Biology, Cambridge CB2 0QH, United Kingdom.

出版信息

Acta Crystallogr D Struct Biol. 2022 Sep 1;78(Pt 9):1079-1089. doi: 10.1107/S2059798322007987. Epub 2022 Aug 30.

Abstract

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.

摘要

如今,从衍射图像中确定三维大分子结构的进展部分是通过增加数据量来实现的。这是由于现代高速、高分辨率探测器的应用,晶体学软件的复杂性和多样性的增加,广泛数据库的使用以及高性能计算的应用。这限制了个人离线计算设备在生产力和可维护性方面所能完成的任务。此外,还存在一个长期的数据维护和结构解决方案项目可用性的问题,因为这些项目是实验观察结果与最终结果之间的桥梁,这些结果存储在 PDB 中。在本文中,介绍了 CCP4 Cloud,这是 CCP4 软件套件的一个新前端,通过提供一个在线的基于云的晶体学计算环境来减轻这些影响。CCP4 Cloud 是为高效提供计算能力、数据库服务以及与网络资源的无缝集成而开发的。它提供了一个丰富的图形用户界面,允许结构解决方案项目的共享和长期存储,并可以与数据生成设施链接。该系统与 CCP4 软件套件版本 7.1 及更高版本一起分发,并且 CCP4 提供了一个在线的公共 CCP4 Cloud 实例。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6ac0/9435598/cd327af0c996/d-78-01079-fig1.jpg

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