Local error estimates dramatically improve the utility of homology models for solving crystal structures by molecular replacement.
Local error estimates dramatically improve the utility of homology models for solving crystal structures by molecular replacement.
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DOI：
10.1016/j.str.2014.11.020
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发表时间：
2015-02-03
期刊：
影响因子：
5.7
通讯作者：
Read, Randy J.
中科院分区：
文献类型：
--
作者：
Bunkoczi, Gabor;Wallner, Bjorn;Read, Randy J.
已根据相应的结构因子幅度集，将提交给CASP 10的预测结构作为分子置换模型进行了评价。已经发现，为每个预测计算的对数似然增益分数与常见的结构质量指标很好地相关，但是当模型的准确性高时更敏感。此外，据观察，使用坐标误差估计提交的预测权重的模型，可以提高其在分子置换显着的效用，并已确定几组可靠地提供准确的误差估计，可用于扩展应用的分子置换低同源性的情况下。误差估计增加了分子置换的同源模型的价值具有良好误差估计的Poisson模型胜过没有误差的更好的模型一个简单的协议为单个模型创建坐标误差估计局部坐标误差估计使分子置换能够用于更多的目标虽然估计同源模型中局部误差的大小并不常见，Bunkóczi et al.表明，提供的误差估计可以有实质性的实际影响，这些模型的效用时，用于解决晶体结构的分子置换。
Predicted structures submitted for CASP10 have been evaluated as molecular replacement models against the corresponding sets of structure factor amplitudes. It has been found that the log-likelihood gain score computed for each prediction correlates well with common structure quality indicators but is more sensitive when the accuracy of the models is high. In addition, it was observed that using coordinate error estimates submitted by predictors to weight the model can improve its utility in molecular replacement dramatically, and several groups have been identified who reliably provide accurate error estimates that could be used to extend the application of molecular replacement for low-homology cases. Error estimates increase the value of homology models for molecular replacement Poorer models with good error estimates trump better models without errors A simple protocol creates coordinate error estimates for individual models Local coordinate error estimates enable molecular replacement for more targets Although estimating the size of local errors in homology models is not common practice, Bunkóczi et al. show that the provision of error estimates can have a substantial practical impact in the utility of these models when used to solve crystal structures by molecular replacement.
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影响因子：
2.9
作者：
Mirjalili, Vahid;Noyes, Keenan;Feig, Michael
通讯作者：
Feig, Michael
影响因子：
3
作者：
Ray A;Lindahl E;Wallner B
通讯作者：
Wallner B
DOI：
10.1107/s0907444910051218
发表时间：
2011-04
期刊：
Acta crystallographica. Section D, Biological crystallography
影响因子：
--
作者：
Bunkóczi G;Read RJ
通讯作者：
Read RJ
影响因子：
14.9
作者：
Roche DB;Buenavista MT;Tetchner SJ;McGuffin LJ
通讯作者：
McGuffin LJ
DOI：
10.1107/s0907444909052925
发表时间：
2010-02
期刊：
Acta crystallographica. Section D, Biological crystallography
影响因子：
--
作者：
Adams PD;Afonine PV;Bunkóczi G;Chen VB;Davis IW;Echols N;Headd JJ;Hung LW;Kapral GJ;Grosse-Kunstleve RW;McCoy AJ;Moriarty NW;Oeffner R;Read RJ;Richardson DC;Richardson JS;Terwilliger TC;Zwart PH
通讯作者：
Zwart PH