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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >The potentials of conditional optimization in phasing and model building of protein crystal structures.
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The potentials of conditional optimization in phasing and model building of protein crystal structures.

机译：条件优化的潜力分阶段和模型构建的蛋白质晶体结构。

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摘要

Model building is a pivotal step in protein-structure determination, because with an atomic model available the vast amount of geometrical prior knowledge may be applied to the structure-determination process. Here, conditional optimization, a method that does not require interpretation of the electron-density map, is described. Instead, this method refines loose atoms for which all chemical interpretations are considered simultaneously using an N-particle formalism. This method bears the potential of introducing the geometrical data much earlier in the structure-determination process, i.e. well before an interpretable electron-density map has been obtained. Here, results from two tests are presented: automated model building of three proteins with diffraction data extending to 2.4-3.0 A resolution and ab initio phasing of a small four-helical bundle with diffraction data to 2.0 A resolution. Models built automatically by the widely used programs ARP/wARP and RESOLVE and those from conditional optimization per se, without discrete modelling steps, had comparable phase quality and completeness, except in loop regions, which are poorly modelled by the current force field in conditional optimization. Optimization of multiple random starting models by conditional optimization yielded models revealing the four helices of the four-helical bundle.
机译：模型建立的关键一步工作的决心,因为有一个可用大量的原子模型几何先验知识可以应用到结构测定的过程。有条件的优化,这种方法没有需要解释的电子密度地图,描述。宽松的所有化学物质的原子解释被认为是同时使用一个n体形式主义。介绍了几何数据的潜力更早的结构测定过程,即前一个解释获得了电子密度图。提出了两个测试结果:自动化与衍射模型建立的三种蛋白质数据扩展到2.4 - -3.0 A分辨率和ab在开头的小four-helical逐步包2.0与衍射数据分辨率。自动建立广泛使用的程序ARP /扭曲和解决与条件优化本身,没有离散模型质量和步骤,有类似的阶段完整性,除了循环区域,差模型当前的力场有条件的优化。多个随机起始模型的条件优化了模型揭示了四个螺旋线的four-helical包。

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