Ab initio structure solution of nucleic acids and proteins by direct methods: reciprocal-space and real-space approach

Chowdhury K; Bhattacharya S; Mukherjee M

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Ab initio structure solution of nucleic acids and proteins by direct methods: reciprocal-space and real-space approach

机译：通过直接方法从头开始的核酸和蛋白质结构解决方案：对等空间和实空间方法

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An ab initio method for solving macromolecular structures is described. The heavy atom(s) or some disulfide bridge in the structure are located from the phase sets selected on the basis of a figure of merit of a reciprocal-space-based multiple-solution direct method. Subsequent weighted Fourier recycling reveals recognizable structures for two nucleic acids where data resolution is 1.3 Angstrom or better. With lower than 1.3 Angstrom data resolution or sulfur as the heaviest atom in the structure, the phase refinement has been carried out using the density modification procedure (PERP) operating in direct space. The resulting electron density map can readily be interpreted. The methodology has been illustrated with six known nucleic acids and proteins crystallizing in different space groups. It has proved to be fast, simple to use and a very effective tool for solving macromolecular structures with data resolution up to 1.7 Angstrom.

机译：描述了一种解决大分子结构的从头算方法。结构中的一个或多个重原子或某些二硫键位于根据基于互空间的多溶液直接方法的优值选择的相集中。随后的加权傅里叶回收显示了两个核酸的可识别结构，其中数据分辨率为1.3埃或更高。具有低于1.3埃的数据分辨率或以硫作为结构中最重的原子，已使用在直接空间中操作的密度修正程序（PERP）进行了相细化。由此产生的电子密度图很容易解释。已经用在不同空间群中结晶的六个已知核酸和蛋白质说明了该方法。它被证明是快速，简单易用的工具，是解决数据分辨率高达1.7埃的大分子结构的非常有效的工具。

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《Journal of Applied Crystallography》 |2005年第1期|共6页
作者
Chowdhury K; Bhattacharya S; Mukherjee M;
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正文语种 eng
中图分类晶体学;
关键词
LOW-DENSITY ELIMINATION; PHASE-RELATIONSHIPS; COMPLEX STRUCTURES; ATOMIC-RESOLUTION; ANGSTROM RESOLUTION; CRYSTAL-STRUCTURE; REFINEMENT; EXTENSION; PROGRAM; MAPS;

机译：低密度消除;相关系;复杂结构;原子分辨率;角分辨率;晶体结构;精炼;扩展;程序;地图;

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1. Ab initio structure solution of nucleic acids and proteins by direct methods: reciprocal-space and real-space approach [J] . Chowdhury K, Bhattacharya S, Mukherjee M Journal of Applied Crystallography . 2005,第1期

机译：通过直接方法从头开始的核酸和蛋白质结构解决方案：对等空间和实空间方法
2. Ab initio structure determination of monoclinic 2,2-dihydroxymethylbutanoic acid from synchrotron radiation powder diffraction data: combined use of direct methods and the Monte Carlo method [J] . Tanahashi Y., Yamazaki S., Kojima Y., Acta Crystallographica, Section B. Structural Science . 2001,第2期

机译：从同步加速器辐射粉末衍射数据确定单斜2，2-二羟基甲基丁酸的从头算结构：直接方法和蒙特卡罗方法的组合使用
3. Solution Structure,Stability,and Nucleic Acid Binding of the Hyperthermophile Protein Ssol0b2 [J] . Kalpesh Biyani, Mebrahtu A.Kahsai, Andrew T.Clark, Biochemistry . 2005,第43期

机译：超嗜热蛋白Ssol0b2的溶液结构，稳定性和核酸结合
4. New Insight into Solution Structure and Dynamics of Proteins, Nucleic Acids, and Viruses from Raman Optical Activity [C] . L. D. Barron, E. W. Blanch, A. F. Bell, American Chemical Society . 2002

机译：新洞察蛋白质，核酸和拉曼光学活性的蛋白质，核酸和病毒的新洞察力
5. Relating NMR observables to Structure and Dynamics in Nucleic Acids and Proteins [D] . Frank, Aaron T. 2011

机译：将NMR观测值与核酸和蛋白质的结构和动力学相关
6. Ab initio solution of macromolecular crystal structures without direct methods [O] . Airlie J. McCoy, Robert D. Oeffner, Antoni G. Wrobel, 2017

机译：没有直接方法的大分子晶体结构从头算溶液
7. The ab initio crystal structure solution of proteins by direct methods. III. The phase extension process [O] . C. GIACOVAZZO, D. SILIQI, G. ZANOTTI 1995

机译：蛋白质的从头算晶体结构的直接方法。三，相位扩展过程

Ab initio structure solution of nucleic acids and proteins by direct methods: reciprocal-space and real-space approach

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