Phaser crystallographic software.
Phaser crystallographic software.
复制标题
移动器晶体学软件。
DOI：
10.1107/s0021889807021206
复制
发表时间：
2007-08-01
影响因子：
6.1
通讯作者：
Read, Randy J.
中科院分区：
文献类型：
--
作者：
McCoy, Airlie J.;Grosse-Kunstleve, Ralf W.;Adams, Paul D.;Winn, Martyn D.;Storoni, Laurent C.;Read, Randy J.
介绍了Phaser-2.1：通过分子置换和单波长反常色散定相来定相大分子晶体结构的软件。 Phaser是一个通过分子置换和实验定相方法对大分子晶体结构进行定相的程序。在Phaser中实现的新的定相算法已经使用最大似然和多变量统计来开发。对于分子置换，新算法在区分正确解和噪声方面明显优于传统方法;对于单波长反常色散实验定相，新算法考虑了F + 和F - ，给出比使用平均F和异常差ΔF的相位更好的相位（相对于细化结构给出的相位，平均相位误差更低）。Phaser的设计理念之一是它能够实现高度自动化。为此，Phaser（用C++编写）可以直接从Python调用，尽管它也可以使用传统的CCP 4关键字样式输入来调用。Phaser是一个平台，用于未来开发改进的定相方法，并将其发布给晶体学社区，包括源代码。
A description is given of Phaser-2.1: software for phasing macromolecular crystal structures by molecular replacement and single-wavelength anomalous dispersion phasing. Phaser is a program for phasing macromolecular crystal structures by both molecular replacement and experimental phasing methods. The novel phasing algorithms implemented in Phaser have been developed using maximum likelihood and multivariate statistics. For molecular replacement, the new algorithms have proved to be significantly better than traditional methods in discriminating correct solutions from noise, and for single-wavelength anomalous dispersion experimental phasing, the new algorithms, which account for correlations between F + and F −, give better phases (lower mean phase error with respect to the phases given by the refined structure) than those that use mean F and anomalous differences ΔF. One of the design concepts of Phaser was that it be capable of a high degree of automation. To this end, Phaser (written in C++) can be called directly from Python, although it can also be called using traditional CCP4 keyword-style input. Phaser is a platform for future development of improved phasing methods and their release, including source code, to the crystallographic community.