ANALYSIS OF CRYSTAL STRUCTURES AT VERY HIGH RESOLUTION

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 该项目包括测量具有生物学意义的大分子或超分子晶体的极高分辨率(超过0.8°)的衍射数据，并以非常高的精度评估它们的结构。这一倡议旨在确定微妙的结构特征，通常在低于原子分辨率的情况下看不到这些特征。例如，分子立体化学与典型靶库的偏差，与球形原子近似破坏所产生的成键电子相对应的密度，氢原子的位置和氢键网络等。这些研究的结果对于构建先进的几何约束库具有重要意义，这些库将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模拟。

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.