ANALYSIS OF CRYSTAL STRUCTURES AT VERY HIGH RESOLUTION

非常高分辨率的晶体结构分析

• 批准号: 8361715
• 负责人: ZBIGNIEW DAUTER
• 金额: $ 1.1万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-04-01 至 2012-03-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8361715
• 关键词: Biological; Data; Electrons; Evaluation; Funding; Grant; Hydrogen; Hydrogen Bonding; Investigation; Libraries; Ligands; Location; Measurement; Modeling; Molecular Conformation; National Center for Research Resources; Principal Investigator; Research; Research Infrastructure; Resolution; Resources; Source; Structure; United States National Institutes of Health; cost; density; interest; macromolecule; restraint; structural biology

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. The project involves measurement of very high (beyond 0.8 ¿) resolution diffraction data from crystals of macromolecules or supramolecules of biological interest and evaluation of their structures with very high accuracy. This initiative aims at identification of subtle structural features, normally not seen at lower than atomic resolution. These are, for example, deviations of molecular stereochemistry from the typical target libraries, densities corresponding to bonding electrons resulting from breakage of the spherical atom approximation, location of hydrogen atoms and hydrogen-bonding networks, etc. Results of these investigations are relevant for construction of advanced geometrical restraint libraries, to be used in analyses at lower resolution and in accurate modeling of various interactions between macromolecules and various large and small ligands.

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 子项目的主要研究者可能是由其他来源提供的， 包括其他NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 该项目涉及测量具有生物学意义的大分子或超分子晶体的非常高（超过0.8 <$）分辨率的衍射数据，并以非常高的精度评估其结构。这一举措旨在识别通常在低于原子分辨率下看不到的细微结构特征。这些是，例如，分子立体化学与典型目标库的偏差，对应于由球形原子近似的破坏导致的成键电子的密度，氢原子和氢键网络的位置等。这些研究的结果与先进的几何约束库的构建有关，用于较低分辨率的分析和大分子与各种大小配体之间的各种相互作用的精确建模。