Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

Terwilliger Thomas C.; Bunkoczi Gabor; Hung Li-WeiZwart Peter H.Smith Janet L.Akey David L.Adams Paul D.

首页> 外文期刊>Acta crystallographica. Section D, Structural biology. >Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

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Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

机译：我可以解决我的悲伤逐步结构?一个实验,扩展数据和评估有用的异常相关性和异常信号

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A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment are described. A simple theoretical framework [Terwilliger et al. (2016), Acta Cryst. D72, 346-358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. The phenix. plan_sad_experiment tool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimate the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. The phenix. scale_and_merge tool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and the phenix.anomalous_signal tool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing.

机译：悲伤的分阶段方法的一个关键挑战解决结构异常信噪比很低。和工具来评估和优化有用的异常相关性和异常信号在一个悲伤的实验。简单的理论框架(Terwilliger et al。(2016),《结晶。发展规划一个悲哀的实验方法,悲伤的数据集规模,估计有用异常相关性和异常信号悲伤的数据集。工具使用一个数据库的解决和未解决的悲伤数据集和的预期特征悲伤的数据集来估计的概率异常子结构将发现在伤心实验和预期的地图质量如果能够获得的子结构被发现。凤凰。悲伤的数据从一个或多个晶体使用本地缩放和优化的异常信号识别系统的数据差异集,和凤凰。估计异常相关性和有用异常信号在收集数据和悲伤的概率估计的数据集解决和可能的品质因数定相。

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来源
《Acta crystallographica. Section D, Structural biology.》 |2016年第3期|359-374|共16页
作者
Terwilliger Thomas C.; Bunkoczi Gabor; Hung Li-WeiZwart Peter H.Smith Janet L.Akey David L.Adams Paul D.;
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作者单位

Univ Michigan, Inst Life Sci, Ann Arbor, MI 48109 USA;

Los Alamos Natl Lab, Biosci Div, Mail Stop M888, Los Alamos, NM 87545 USA;

Los Alamos Natl Lab, Div Phys, Mail Stop D454, Los Alamos, NM 87545 USAUniv Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USAUniv Cambridge, Dept Haematol, Cambridge Inst Med Res, Wellcome Trust MRC Bldg, Cambridge CB2 0XY;

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正文语种英语
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Anomalous; Experimental Design; Seasonal Affective DisorderDataset;

机译：异常;试验设计;季节性情绪;

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Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

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