X-ray diffraction from the side-by-side model of DNA

An intriguing topological problem posed by the double-helical Watson-Crick model of DNA is that of unwinding the intertwined strands during replication. Several workers have recently proposed novel side-by-side (SBS) structures for DNA. In all these models the two strands are joined by complementary Watson-Crick base pairs and the antiparallel polynucleotide strands alternate between short segments of right- and left-handed helix, thus both reducing the amount of intertwining and alleviating the unwinding problem. We show here that there are unacceptable discrepancies between the observed diffraction pattern of B-DNA and that calculated for the original SBS structure. We also describe a simple modification of this model which resolves some of the more serious discrepancies. However, the agreement is still markedly inferior to that obtained for a Watson-Crick model of DNA.     

生物膜样品X射线小角衍射狭缝畸变效应的消除

小角衍射仪的狭缝效应造成衍射图象的强度畸变，从而使后续的结构计算更加困难。 为此，对小角衍射仪的狭缝系统作了改进，并采用位置灵敏探测技术，使得用一般功率的Ｘ光 机，即可对部分有序的生物膜长周期样品获得基本无狭缝效应的衍射图象。同时可比一般点状 聚焦照相技术的测量时间缩短。用这一技术获得了蟾蜍坐骨神经髓鞘膜、鼠肌腱等的衍射图。     

岱河煤矿煤-天然焦结构X射线衍射特征分析

为了正确划分煤与天然焦，进行合理的储量计算，采用X射线衍射方法，对岱河煤矿煤与天然焦系列样品进行了测试，根据测试结果利用布拉格方程和谢乐公式计算了d（002）、Lc、La等煤结构参数。结果表明：①随着煤向天然焦的转变，其d（002）Lc、La等值增大；②煤与天然焦在结构参数上存在明显分界：③随着煤变质程度的增加，（002）衍射峰向高角度方向偏移，峰形由低矮变为高耸。研究结果为煤、焦分采设计及煤炭资源的合理利用提供了科学依据。     

Structure of aqueous sodium sulfate solutions derived from X-ray diffraction

A rapid liquid X-ray diffractometer was used to study the time-averaged and space-averaged structure of aqueous sodium sulfate solutions at 298 and 323 K. Difference radial distribution functions of the solutions were obtained from accurate diffraction data. The interaction distances of Na^＋-OH2 and S-H2O in solutions were found to be 0.235 and 0.385 nm, respectively, after deconvolution of superposition peaks by Gaussian multi-peak fitting program. The characteristic distance of the NaSO; contact ion pairs in higher concentration solutions was determined to be 0.345 nm, suggesting that the Na^＋ ions coordinated with SO4^2- ions in the mono-dentate form. Effects of concentration and temperature on the hydration structure of the solutions were discussed in the present paper. With a decrease in concentration, the contributions of the H2O to the diffraction pattern increase, the average coordination number of the Na^＋ ions hardly changes, while the hydration number of SO4^2- ions increases slightly. The formation of NaSO; contact ion pairs becomes easier at higher temperature. The structure of hydrogen bond in dilute solutions is broken to a considerable extent with rising temperature, and the peak at 0.290 nm splits into two peaks at 0.275 and 0.305 nm, respectively.     

Comparative crystal structure determination of griseofulvin: Powder X-ray diffraction versus single-crystal X-ray diffraction

In an attempt to compare crystal structure determination from powder data and single-crystal data,crystal structure of griseofulvin(C 17 H 17 ClO 6) was tested by both powder and single-crystal X-ray diffraction.Lattice parameters of griseofulvin are α=90.0°,a=b=8.9757,c=19.9345,V=1605.99 3 from powder data coinciding with α=90.0°,a=b=8.9714,c=19.8848,V=1600.46 3 from single-crystal data.Main processes of structure elucidating of griseofulvin by the two approaches were analyzed.Powder X-ray diffraction was demonstrated to be a powerful auxiliary implement to single-crystal X-ray diffraction in structure characterization,and its application can be popularized in the field of structure research of small organic molecules.     

New-corrected functions of X-ray powder diffraction

X-ray powder diffraction is an indispensable technique to study material structure, phase transition and so on. It is necessary for high quality diffraction data to get high-precision diffraction angle. This work proposed four corrected functions of X-ray powder diffraction angle. Two methods, linearization method and modified Levenberg-Marquardt iteration method, are given to solve the function parameters, and the modified Levenberg-Marquardt method has fast convergent speed and stable solution. Two methods can give closed parameters, including those of Lu, Liu, and Chu functions and polynomial. New-corrected functions were used to fit the diffraction angle error of the tetragonal rutile polycrystalline TiO2 mixed with Gd0.45Y2.55Sc2Ga3O12 as a standard sample, and the computation result indicates that these functions can characterize the diffraction error very well. In some cases, the new-corrected functions can describe the diffraction angle error better than the reported corrected functions. At the same time, the lattice parameter of Gdo.45Y2.55Sc2Ga3O12 was computed with two methods. When the corrected function parameters and lattice parameters were solved by the least square method, the interaction of the function parameters and lattice parameters would result in great error. However, when the X-ray diffraction angles were corrected by corrected functions using a standard sample, the authentic lattice parameters can be obtained by the least square fitting.     

Temperature-dependent X-ray diffraction as a probe of protein structural dynamics.

X-ray diffraction at four temperatures from 220 to 300 K coupled with crystallographic refinement yields the mean-square displacements and conformational potentials of all 1,261 non-hydrogen atoms of metmyoglobin. The results are interpreted to indicate a condensed core around the haem, semi-liquid regions towards the outside and a possible pathway for ligands. It is concluded that X-ray diffraction can provide the spatial distribution of the dynamic features of a protein.     

薄膜镀层的XRD分析

利用X射线多晶衍射和计算机模拟的方法对薄膜镀层的物相成分、晶粒度大小、膜厚度、粗糙度、膜密度、吸收系数、折射因子进行测试分析,分析结果表明采用此方法对薄膜进行分析准确度高,速度快.     

The reaction cycle of isopenicillin N synthase observed by X-ray diffraction.

Isopenicillin N synthase (IPNS), a non-haem iron-dependent oxidase, catalyses the biosynthesis of isopenicillin N (IPN), the precursor of all penicillins and cephalosporins. The key steps in this reaction are the two iron-dioxygen-mediated ring closures of the tripeptide delta-(L-alpha-aminoadipoyl)-L-cysteinyl-D-valine (ACV). It has been proposed that the four-membered beta-lactam ring forms initially, associated with a highly oxidized iron(iv)-oxo (ferryl) moiety, which subsequently mediates closure of the five-membered thiazolidine ring. Here we describe observation of the IPNS reaction in crystals by X-ray crystallography. IPNS Fe2+ substrate crystals were grown anaerobically, exposed to high pressures of oxygen to promote reaction and frozen, and their structures were elucidated by X-ray diffraction. Using the natural substrate ACV, this resulted in the IPNS x Fe2+ x IPN product complex. With the substrate analogue, delta-(L-alpha-aminoadipoyl)-L-cysteinyl-L-S-methylcysteine (ACmC) in the crystal, the reaction cycle was interrupted at the monocyclic stage. These mono- and bicyclic structures support our hypothesis of a two-stage reaction sequence leading to penicillin. Furthermore, the formation of a monocyclic sulphoxide product from ACmC is most simply explained by the interception of a high-valency iron-oxo species.     

Content analyses in GaMnAs by double-crystal X-ray diffraction

A model for analyzing point defects in compound crystals was improved. Based on this modified model, a method for measuring Mn content in GaMnAs was established. A technique for eliminating the zero-drift-error was also established in the experiments of X-ray diffraction. With these methods, the Mn content in GaMnAs single crystals fabricated by the ion-beam epitaxy system was analyzed.