匹配图 (MatchMaps):用于X射线结晶学的非同态差异图.
Dennis E Brookner1, Doeke R Hekstra1,2
1Department of Molecular and Cellular Biology, Harvard University, Cambridge, Massachusetts, USA.
概括
一个新的通用程序和开源Python包,MatchMaps,可以从晶体数据中敏感检测宏分子构造变化. 这种方法克服了传统的等态差异图的局限性,即使是不完美等态晶体.
科学领域:
- * * 结构生物学 结构生物学
- * 结晶学 结晶学 结晶学
- * 计算生物学 计算生物学
背景情况:
- * 大分子功能的介导是形状变化.
- *晶体学是绘制这些结构动态的强大工具.
- *同态差异图是敏感的,但受到晶体单元细胞变异的限制.
研究的目的:
- * 开发一种通用的方法来计算观察差异图.
- * 创建一种强大的方法来检测对单元细胞变异不敏感的构造变化.
- * 在一个可访问的开源软件包中实现此程序.
主要方法:
- * 开发一种通用程序来计算观察差异图.
- * 在开源Python软件包MatchMaps中实施该程序.
- * 与已建立的晶体学软件环境相兼容,如PHENIX和CCP4.
主要成果:
- * MatchMaps成功地从差异异化晶体中"拯救"了电子密度差异图.
- * 该软件纠正名义上等态差异图中的文物.
- *它可以检测不对称的单元和不同晶体形式中的构造差异.
结论:
- * 已经建立了一种新的,强大的分析结晶学数据以揭示形状变化的方法.
- * MatchMaps提高了差异电子密度图分析的灵敏度和适用性.
- * 这个工具为研究动态宏分子的结构生物学家提供了更广泛的实用性.
相关概念视频
X-ray Crystallography
23.9K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
23.9K
X-ray Diffraction of Biological Samples
3.8K
X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
3.8K
¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons
2.3K
Protons in identical electronic environments within a molecule are chemically equivalent and have the same chemical shift. The replacement test is a useful tool to identify chemical equivalence and predict NMR spectra. A substituent replaces each of the protons being examined and the resulting molecules are compared. If the same molecule is obtained, the protons are equivalent or homotopic. Replacement of any hydrogens in ethane by chlorine yields chloroethane because all six protons are...
2.3K


