Solving crystal structures from two-wavelength X-ray powder diffraction data - breaking the phase ambiguity in the noncentrosymmetric case
文献类型：期刊论文
| 作者 | Gu, YX ; Liu, YD ; Hao, Q ; Fan, HF |
| 刊名 | ACTA CRYSTALLOGRAPHICA SECTION A
 |
| 出版日期 | 2000 |
| 卷号 | 56页码:592 |
| ISSN号 | 0108-7673 |
| 关键词 | ANOMALOUS SCATTERING DATA COMBINING DIRECT METHODS ISOMORPHOUS REPLACEMENT PATTERSON MAPS INFORMATION |
| 通讯作者 | Fan, HF (reprint author), Chinese Acad Sci, Inst Phys, POB 603, Beijing 100080, Peoples R China. |
| 中文摘要 | Direct methods of breaking phase ambiguities in protein crystallography have been introduced in powder diffraction analysis. This is aiming at ab initio solution of noncentrosymmetric structures using two-wavelength anomalous powder diffraction data. The known structure of the hydrogen bromide salt of leotidine (C14H20O2N2. HBr) in space group P2(1)2(1)2(1) was used for simulating two-wavelength anomalous powder diffraction with the Br atom as anomalous scatterer. X-ray wavelengths are selected at lambda (1) = 0.920 and lambda (2) = 1.500 Angstrom. Unique reflections from the diffraction pattern of lambda (2) were able to locate the Br atom accurately. All overlapping diffraction peaks were uniformly partitioned to decompose into single reflections. Structure-factor amplitudes were then extracted. With these and the substructure of Br atoms, unique phases for centric reflections (hk0, h0l and 0kl) and phase doublets for noncentric reflections were obtained. The direct method was used to break the phase ambiguity leading to an interpretable electron-density map, from which five cycles of Fourier iteration yielded the complete structure. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/52769]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Gu, YX,Liu, YD,Hao, Q,et al. Solving crystal structures from two-wavelength X-ray powder diffraction data - breaking the phase ambiguity in the noncentrosymmetric case[J]. ACTA CRYSTALLOGRAPHICA SECTION A,2000,56:592. |
| APA | Gu, YX,Liu, YD,Hao, Q,&Fan, HF.(2000).Solving crystal structures from two-wavelength X-ray powder diffraction data - breaking the phase ambiguity in the noncentrosymmetric case.ACTA CRYSTALLOGRAPHICA SECTION A,56,592. |
| MLA | Gu, YX,et al."Solving crystal structures from two-wavelength X-ray powder diffraction data - breaking the phase ambiguity in the noncentrosymmetric case".ACTA CRYSTALLOGRAPHICA SECTION A 56(2000):592. |
入库方式： OAI收割
来源：物理研究所
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