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1.
Kawabata T 《Biophysical journal》2008,95(10):4643-4658
Recently, electron microscopy measurement of single particles has enabled us to reconstruct a low-resolution 3D density map of large biomolecular complexes. If structures of the complex subunits can be solved by x-ray crystallography at atomic resolution, fitting these models into the 3D density map can generate an atomic resolution model of the entire large complex. The fitting of multiple subunits, however, generally requires large computational costs; therefore, development of an efficient algorithm is required. We developed a fast fitting program, “gmfit”, which employs a Gaussian mixture model (GMM) to represent approximated shapes of the 3D density map and the atomic models. A GMM is a distribution function composed by adding together several 3D Gaussian density functions. Because our model analytically provides an integral of a product of two distribution functions, it enables us to quickly calculate the fitness of the density map and the atomic models. Using the integral, two types of potential energy function are introduced: the attraction potential energy between a 3D density map and each subunit, and the repulsion potential energy between subunits. The restraint energy for symmetry is also employed to build symmetrical origomeric complexes. To find the optimal configuration of subunits, we randomly generated initial configurations of subunit models, and performed a steepest-descent method using forces and torques of the three potential energies. Comparison between an original density map and its GMM showed that the required number of Gaussian distribution functions for a given accuracy depended on both resolution and molecular size. We then performed test fitting calculations for simulated low-resolution density maps of atomic models of homodimer, trimer, and hexamer, using different search parameters. The results indicated that our method was able to rebuild atomic models of a complex even for maps of 30 Å resolution if sufficient numbers (eight or more) of Gaussian distribution functions were employed for each subunit, and the symmetric restraints were assigned for complexes with more than three subunits. As a more realistic test, we tried to build an atomic model of the GroEL/ES complex by fitting 21-subunit atomic models into the 3D density map obtained by cryoelectron microscopy using the C7 symmetric restraints. A model with low root mean-square deviations (14.7 Å) was obtained as the lowest-energy model, showing that our fitting method was reasonably accurate. Inclusion of other restraints from biological and biochemical experiments could further enhance the accuracy.  相似文献   

2.
The scatter plot is a well known and easily applicable graphical tool to explore relationships between two quantitative variables. For the exploration of relations between multiple variables, generalisations of the scatter plot are useful. We present an overview of multivariate scatter plots focussing on the following situations. Firstly, we look at a scatter plot for portraying relations between quantitative variables within one data matrix. Secondly, we discuss a similar plot for the case of qualitative variables. Thirdly, we describe scatter plots for the relationships between two sets of variables where we focus on correlations. Finally, we treat plots of the relationships between multiple response and predictor variables, focussing on the matrix of regression coefficients. We will present both known and new results, where an important original contribution concerns a procedure for the inclusion of scales for the variables in multivariate scatter plots. We provide software for drawing such scales. We illustrate the construction and interpretation of the plots by means of examples on data collected in a genomic research program on taste in tomato.  相似文献   

3.
The potential energy surfaces of several alpha-(1-->3)- and beta-(1-->4)-linked disaccharides were obtained and plotted in terms of energy versus psi glycosidic angle. These plots were compared to those obtained previously in the way of the usual 3D contour maps, which relate the energy with the two glycosidic angles (phi and psi). Given the usually small variations of the phi angle in the low-energy regions (at least using MM3), both kinds of graphs lead to similar conclusions concerning flexibility measurements by two different methods and assessment of the effects of sulfation and/or hydroxyl group orientation. Only second-order effects were found with some sulfated disaccharides, not changing the general conclusions. The computational efforts required to produce those plots are smaller, and the plots are easier to interpret. Besides, the conversion of a 3D map into a 2D plot leaves the possibility of constructing 3D maps of carbohydrates including a second variable different to phi, e.g., the second psi angle of a trisaccharide or the omega angle of a 6-linked disaccharide.  相似文献   

4.
Here, we present a three-dimensional (3D) density map of deglycosylated, human erythrocyte aquaporin 1 (AQP1) determined at 4 A resolution in plane and approximately 7 A resolution perpendicular to the bilayer. The map was calculated by analyzing images and electron diffraction patterns recorded from tilted (up to 60 degrees ), ice-embedded, frozen-hydrated 2D crystals of AQP1 in lipid bilayer membranes. This map significantly extends the findings related to the folding of the AQP1 polypeptide chain determined by us at a lower, 7 A by approximately 20 A, resolution. The solvent-accessible volume within a monomer has a vestibular architecture, with a narrow, approximately 6.5 A diameter constriction near the center of the bilayer, where the location of the water-selective channel is postulated to exist. The clearly resolved densities for the transmembrane helices display the protrusions expected for bulky side-chains. The density in the interior of the helix barrel (putative NPA box region) is better resolved compared to our previous map, suggesting clearer linkage to some of the helices, and it may harbor short stretches of alpha-helix. At the bilayer extremities, densities for some of the inter-helix hydrophilic loops are visible. Consistent with these observed inter-helix connections, possible models for the threading of the AQP1 polypeptide chain are presented. A preferred model is deduced that agrees with the putative locations of a group of aromatic residues in the amino acid sequence and in the 3D density map.  相似文献   

5.
A genetic linkage map of 96 loci on the short arm of human chromosome 3.   总被引:1,自引:0,他引:1  
We constructed a genetic map of 96 loci on the short arm of human chromosome 3 (3p) in 59 families provided by the Centre d'Etude du Polymorphisme Humaine (CEPH). Twenty-nine continuously linked loci were placed on the map with likelihood support of at least 1000:1; one locus, D3S213, was placed on the map with likelihood support of 871:1; D3Z1, an alpha satellite centromeric repeat probe, was placed on the map with likelihood support of 159:1; 65 loci were assigned regional locations. The average heterozygosity of the uniquely ordered markers was 49%. The map extends from 3p26, the terminal band of 3p, to the centromere (from D3S211 to D3Z1). Multipoint linkage analysis indicated that the male, female, and sex-averaged maps extend for 102, 147, and 116 cM, respectively. The mean genetic distance between uniquely ordered loci on the sex-averaged map was 4.0 cM. Probe density was greatest for the region of 3p between D3F15S2e and the telomere. The sex-averaged map contained two intervals greater than 10 cM. Seventeen probes were localized by fluorescence in situ hybridization. The loci described in this report will be useful in building an integrated genetic and physical map of this chromosome.  相似文献   

6.
柽柳(Tamarix chinensis)是暖温带滨海盐碱湿地的先锋灌木物种, 在滨海湿地植物群落演替和防止沿海地区海水入侵中发挥着重要的作用。研究柽柳种群的空间分布格局和不同径级柽柳个体之间的空间关联性, 揭示种群发展规律, 可以为盐碱地柽柳种群的保护提供指导, 并为滨海湿地生态系统的演替和生态管理提供依据。该研究在昌邑国家海洋生态特别保护区核心区内沿平行海岸线方向设置两条间隔800 m左右的样带, 每条样带上设置3个50 m × 50 m的样地, 共设置6块样地进行每木调查, 绘制柽柳种群空间位置分布图, 并将调查的柽柳按照其基径大小分为≤4 cm、4-8 cm、>8 cm 3个不同径级。利用Programita软件对柽柳种群的分布格局以及不同径级间的空间关联性进行分析。结果显示: (1) 6块样地共调查柽柳个体374株; (2)不同样地间柽柳植株密度差别较大, 说明柽柳在区域尺度上的分布并不均匀; (3)柽柳种群在小尺度(小于5 m)上表现为聚集分布, 在大尺度(大于15 m)上表现为随机分布, 总体表现为随空间尺度的增大柽柳种群呈现由聚集分布过渡到随机分布的趋势; (4) 3个径级两两之间在小尺度上表现为正关联, 在大尺度上表现为无关联, 但在15 m尺度上径级II与径级III因为竞争而呈空间负相关关系。  相似文献   

7.
长白山地区曲尾藓属植物生态分化的排序研究   总被引:6,自引:0,他引:6  
曲尾藓属(DicranumHedw.)属于顶蒴藓类植物,在长白山地区主要分布于苔原、森林林下和沼泽地中[1,2]。分析曲尾藓属植物对不同生态环境的适应特点和种间生态关系,对揭示该属植物物种分化的生态学机制,有一定学术价值。排序是分析植物群落分布与环境关系的常用方法,以往人们主要是应用DCA、PCA等方法,因而不同种类与环境关系的解释带有较大的主观性。典范对应分析能够在同一排序图上展示植物种类与环境因子的关系,是当前最有效的排序方法,其结果的生态学解释比较客观。Slack指出应用排序也能够研究植物种间的生态位分…  相似文献   

8.
Vegetation restoration is usually based on predefined species assemblages from large‐scale maps of potential vegetation. However, most restoration plans apply to smaller spatial scales, so a homogeneous species assemblage is usually assigned to the target site. We propose defining species assemblages for restoration by modeling the distribution of individual target species. The example presented here is about postfire restoration, but it can be used in other types of disturbed areas. We surveyed 212 plots in well‐preserved vegetation around the burned area to obtain a list of target species and physical parameters of the plots. The burned area was divided in a grid of 723 squares, 1 ha each, and then characterized according to the same physical parameters. From these data, we modeled the distribution of 23 target species. A target map of predicted species assemblages was built combining species maps. This map largely resembles the native vegetation in terms of species richness per plot, environmental gradients in α‐diversity, spatial variation in β‐diversity, and frequency of species occurrence. Comparison between the target map and the current vegetation (recovery status) indicated that, on average, only half of the potential set of species is already present in each plot. Analysis of the recovery status suggested that both rock outcrops and areas at lower altitude, with gentle slope and deeper soil, recover faster. This illustrates the utility of target maps to outline plots in more need of restoration.  相似文献   

9.
Detailed structural, electronic and spectroscopic study of 4-methylthiadiazole-5-carboxylic acid, one of the simplest 1,2,3-thiadiazole derivatives has been performed using density functional theory at four different functionals (B3LYP, X3LYP, CAM-B3LYP and M06-2X). The two possible conformers and their dimeric forms have been investigated for the stability and hence for the calculation of molecular properties of the title compound. Vibrational analysis has been performed with the help of experimental FT-IR and FT-Raman spectra. NBO analysis has been performed to estimate the N–H—O=C hydrogen bond strength and to evaluate the intra and inter molecular charge transfer in the system. Intermolecular hydrogen-bond strength has also been computed using Atoms in Molecules (AIM) theory. To visualise spatial domain, key sites of electron transitions and electron density difference between ground as well as excited states, and their 2D and 3D plots have been computed. Solvent effect on the intermolecular hydrogen bonding have also been investigated using solvents of different polarities. Non-linear optical properties, molecular electrostatic potential surface map (MESP), thermodynamic potentials at different temperatures have also been computed and plotted.  相似文献   

10.
k-长DNA子序列频数分布研究   总被引:1,自引:1,他引:0  
在详细阐述了生成DNA序列分形图像的Hao方法后,提出一种能够直观显示k-长DNA子序列频数分布差异性的三维频数分布图生成方法。把3D频数分布图转化为1D对数频谱图,突出显示了频数分布的局部特征,提出k-长DNA子序列频数区划分准则,并详细研究了甚高频数区的n阶零间隔现象,指出n阶零间隔分布就是基因组进化过程所留痕迹的假设,并给出对数频谱图特征的生物学解释。实验发现许多DNA序列频数概率分布近似服从非中心F分布,对于分布呈多峰现象的基因组序列,可采用多个非中心F分布的叠加来拟合。在比较非中心F分布与Gamma分布后,提出一种结合二者在拟合方面具有互补优势的新分布,实验证明这种新分布能够更好地吻合实际DNA序列的频数分布。最后研究了两种特异出现频数(最高出现频数与出现频数为1的k-长子序列个数)与k值的关系,发现不同物种的这两种关系具有良好的一致性。  相似文献   

11.
Yang MC  Guan HH  Liu MY  Lin YH  Yang JM  Chen WL  Chen CJ  Mao SJ 《Proteins》2008,71(3):1197-1210
Beta-lactoglobulin (beta-LG), one of the most investigated proteins, is a major bovine milk protein with a predominantly beta structure. The structural function of the only alpha-helix with three turns at the C-terminus is unknown. Vitamin D(3) binds to the central calyx formed by the beta-strands. Whether there are two vitamin D binding-sites in each beta-LG molecule has been a subject of controversy. Here, we report a second vitamin D(3) binding site identified by synchrotron X-ray diffraction (at 2.4 A resolution). In the central calyx binding mode, the aliphatic tail of vitamin D(3) clearly inserts into the binding cavity, where the 3-OH group of vitamin D(3) binds externally. The electron density map suggests that the 3-OH group interacts with the carbonyl of Lys-60 forming a hydrogen bond (2.97 A). The second binding site, however, is near the surface at the C-terminus (residues 136-149) containing part of an alpha-helix and a beta-strand I with 17.91 A in length, while the span of vitamin D(3) is about 12.51 A. A remarkable feature of the second exosite is that it combines an amphipathic alpha-helix providing nonpolar residues (Phe-136, Ala-139, and Leu-140) and a beta-strand providing a nonpolar (Ile-147) and a buried polar residue (Arg-148). They are linked by a hydrophobic loop (Ala-142, Leu-143, Pro-144, and Met-145). Thus, the binding pocket furnishes strong hydrophobic force to stabilize vitamin D(3) binding. This finding provides a new insight into the interaction between vitamin D(3) and beta-LG, in which the exosite may provide another route for the transport of vitamin D(3) in vitamin D(3) fortified dairy products. Atomic coordinates for the crystal structure of beta-LG-vitamin D(3) complex described in this work have been deposited in the PDB (access code 2GJ5).  相似文献   

12.
We have calculated the electron density distribution of the Pf1 strain of filamentous bacteriophage by a maximum entropy method. In the calculation we included native X-ray fibre diffraction data extending to 3 A resolution in the meridional direction on 60 layerlines that are resolved to 4 A in the equatorial direction, and lower resolution data from a single isomorphous derivative iodinated on the Tyr25 residue. The electron density map indicates that the 46-residue protein subunit is a single, gently curved stretch of alpha-helix with its axis at an angle of about 20 degrees to the axis of the virion. The alpha-helix subunit curves around the virion axis by about 1/6 turn, and decreases from about 27 A radius to about 13 A radius in the virion as the amino acid sequence of the subunit runs from the N terminus to the C terminus. Nearest-neighbour alpha-helical subunits are about 10 A apart along their length, and the axis of each subunit makes an unexpected negative angle with its nearest neighbours in the virion. To confirm the validity of the maximum entropy calculation, we have varied the constraints on the calculation. All variations result in either a map that is close to the original map or a map that cannot be interpreted in terms of secondary structure: we find only one map that makes structural sense.  相似文献   

13.
A mitotic cell subset has been identified with nuclear light scatter. Colcemid-treated T-47D human breast cancer cells were permeabilised, stained with ethidium bromide, and analysed by flow cytometry. Cells with G2M DNA content exhibited a unimodal distribution for DNA fluorescence and forward scatter, but two peaks were discernible with 90 degrees light scatter. A discrete low-scattering cell cluster could be distinguished from the G2 cell subset on two-dimensional contour plots of 90 degrees light scatter vs. DNA fluorescence; this cluster was reproduced by mitotic shake-off experiments and varied quantitatively with mitotic indices determined either by microscopy or by stathmokinetic cell-cycle analysis of DNA fluorescence. Cell sorting confirmed that the low-scattering cell cluster comprised predominantly metaphase and anaphase cells. Identification of mitotic cells with this one-step technique enables rapid analysis of drug-induced cell-cycle delay in cell populations with different rates of cell-cycle traverse. Hence, vincristine-induced cytostasis is shown to arise in part because of premitotic G2 arrest, whereas etoposide is shown to affect cycling cells with equal sensitivity in quiescent and activated cell populations. The use of light scatter to discriminate mitotic cells in this way facilitates analysis of drug-induced cell-cycle delay and supplements the information obtainable by conventional cell-cycle analysis.  相似文献   

14.
The determination of the structure of PSII at high resolution is required in order to fully understand its reaction mechanisms. Two-dimensional crystals of purified highly active Synechococcus elongatus PSII dimers were obtained by in vitro reconstitution. Images of these crystals were recorded by electron cryo-microscopy, and their analysis revealed they belong to the two-sided plane group p22(1)2(1), with unit cell parameters a = 121 A, b = 333 A, and alpha = 90 degrees. From these crystals, a projection map was calculated to a resolution of approximately 16 A. The reliability of this projection map is confirmed by its close agreement with the recently presented three-dimensional model of the same complex obtained by X-ray crystallography. Comparison of the projection map of the Synechococcus elongatus PSII complex with data obtained by electron crystallography of the spinach PSII core dimer reveals a similar organization of the main transmembrane subunits. However, some differences in density distribution between the cyanobacterial and higher plant PSII complexes exist, especially in the outer region of the complex between CP43 and cytochrome b(559) and adjacent to the B-helix of the D1 protein. These differences are discussed in terms of the number and organization of some of the PSII low molecular weight subunits.  相似文献   

15.
Understanding spatial variation of soil organic carbon (SOC) in three-dimensional direction is helpful for land use management. Due to the effect of profile depths and soil texture on vertical distribution of SOC, the stationary assumption for SOC cannot be met in the vertical direction. Therefore the three-dimensional (3D) ordinary kriging technique cannot be directly used to map the distribution of SOC at a regional scale. The objectives of this study were to map the 3D distribution of SOC at a regional scale by combining kriging method with the profile depth function of SOC (KPDF), and to explore the effects of soil texture and land use type on vertical distribution of SOC in a fluvial plain. A total of 605 samples were collected from 121 soil profiles (0.0 to 1.0 m, 0.20 m increment) in Quzhou County, China and SOC contents were determined for each soil sample. The KPDF method was used to obtain the 3D map of SOC at the county scale. The results showed that the exponential equation well described the vertical distribution of mean values of the SOC contents. The coefficients of determination, root mean squared error and mean prediction error between the measured and the predicted SOC contents were 0.52, 1.82 and -0.24 g kg-1 respectively, suggesting that the KPDF method could be used to produce a 3D map of SOC content. The surface SOC contents were high in the mid-west and south regions, and low values lay in the southeast corner. The SOC contents showed significant positive correlations between the five different depths and the correlations of SOC contents were larger in adjacent layers than in non-adjacent layers. Soil texture and land use type had significant effects on the spatial distribution of SOC. The influence of land use type was more important than that of soil texture in the surface soil, and soil texture played a more important role in influencing the SOC levels for 0.2-0.4 m layer.  相似文献   

16.
The genetic linkage map of Prunus constructed earlier and based on an interspecific F2 population resulting from a cross between almond (Prunus dulcis D.A. Webb) and peach (Prunus persica L. Batsch) was extended to include 8 isozyme loci, 102 peach mesocarp cDNAs, 11 plum genomic clones, 19 almond genomic clones, 7 resistance gene analogs (RGAs), 1 RGA-related sequence marker, 4 morphological trait loci, 3 genes with known function, 4 simple sequence repeat (SSR) loci, 1 RAPD, and 1 cleaved amplified polymorphic sequence (CAP) marker. This map contains 161 markers placed in eight linkage groups that correspond to the basic chromosome number of the genus (x = n = 8) with a map distance of 1144 centimorgans (cM) and an average marker density of 6.8 cM. Four more trait loci (Y, Pcp, D, and SK) and one isozyme locus (Mdh1) were assigned to linkage groups based on known associations with linked markers. The linkage group identification numbers correspond to those for maps published by the Arús group in Spain and the Dirlewanger group in France. Forty-five percent of the loci showed segregation distortion most likely owing to the interspecific nature of the cross and mating system differences between almond (obligate outcrosser) and peach (selfer). The Cat1 locus, known to be linked to the D locus controlling fruit acidity, was mapped to linkage group 5. A gene or genes controlling polycarpel fruit development was placed on linkage group 3, and control of senesced leaf color (in late fall season) (LFCLR) was mapped to linkage group 1 at a putative location similar to where the Y locus has also been placed.  相似文献   

17.
K. S. Gill  B. S. Gill  T. R. Endo    T. Taylor 《Genetics》1996,144(4):1883-1891
We studied the distribution of genes and recombination in wheat (Triticum aestivum) group 1 chromosomes by comparing high-density physical and genetic maps. Physical maps of chromosomes 1A, 1B, and 1D were generated by mapping 50 DNA markers on 56 single-break deletion lines. A consensus physical map was compared with the 1D genetic map of Triticum tauschii (68 markers) and a Triticeae group 1 consensus map (288 markers) to generate a cytogenetic ladder map (CLM). Most group 1 markers (86%) were present in five clusters that encompassed only 10% of the group 1 chromosome. This distribution may reflect that of genes because more than half of the probes were cDNA clones and 30% were PstI genomic. All 14 agronomically important genes in group 1 chromosomes were present in these clusters. Most recombination occurred in gene-cluster regions. Markers fell at an average distance of 244 kb in these regions. The CLM involving the Triticeae consensus genetic map revealed that the above distribution of genes and recombination is the same in other Triticeae species. Because of a significant number of common markers, our CLM can be used for comparative mapping and to estimate physical distances among markers in many Poaceae species including rice and maize.  相似文献   

18.
Summary Hypotheses about the influence of intraspecific density and available cover on home range size (=mean activity radius) of a plethodontid salamander (Desmognathus monticola) were tested by field experimentation from June 1980 to October 1981. A second order mountain stream in southwestern North Carolina was marked into five sections (two control and three experimental) and three replicated treatments were performed: Treatment I, low and high density additions of D. monticola; Treatment II, addition of cover objects (rocks); Treatment III, addition of cover and D. monticola.In Treatment I, home ranges of D. monticola on high density addition plots increased significantly relative to those on control and low density addition plots. Mean stomach content biomass and number of prey items of salamanders from high density plots were less than controls in all comparisons throughout the experiment but only one comparison revealed a statistically significant difference. Mean stomach contents of salamanders from low density plots were less than controls in 60% of all comparisons and only one statistically significant difference was found. Home range size was not affected significantly by Treatments II and III.Results of these experiments suggest that home range size of D. monticola may vary as a function of the number of conspecifics and cover objects; i.e., when the number of D. monticola increases where cover is limited, home range size increases.  相似文献   

19.
Binding proteins for 1.25 (OH) 2D3 were investigated in thirty breast cancers. Human breast cancer was shown to contain specific, high affinity cytosol binding proteins for 1.25 (OH) 2D3 and 25 (OH) D3. The binding protein for 1.25 (OH) 2D3 sedimented at 3.7 S and the binding protein for 25 (OH) D3 at about 6.0 S on sucrose density gradient analysis containing 0.3 M KCl and 1 mM dithiothreitol in buffer. Kd for 1.25 (OH) 2D3 were from 0.1 x 10(-11) M to 7.1 x 10(-11) M measured by Scatchard plots. Competition binding studies indicated that the relative specificity of the binding protein for 1.25 (OH) 2D3 much greater than 25 (OH) D3 greater than 1 alpha (OH) D3, 24,25 (OH)2D3 greater than D3 much greater than Estradiol-17 beta. 1.25 (OH) 2D3 receptor-positive was detected in twenty-eight out of thirty breast cancers.  相似文献   

20.
The focus of this study was to analyze the content, distribution, and comparative genome relationships of 996 chromosome bin-mapped expressed sequence tags (ESTs) accounting for 2266 restriction fragments (loci) on the homoeologous group 3 chromosomes of hexaploid wheat (Triticum aestivum L.). Of these loci, 634, 884, and 748 were mapped on chromosomes 3A, 3B, and 3D, respectively. The individual chromosome bin maps revealed bins with a high density of mapped ESTs in the distal region and bins of low density in the proximal region of the chromosome arms, with the exception of 3DS and 3DL. These distributions were more localized on the higher-resolution group 3 consensus map with intermediate regions of high-mapped-EST density on both chromosome arms. Gene ontology (GO) classification of mapped ESTs was not significantly different for homoeologous group 3 chromosomes compared to the other groups. A combined analysis of the individual bin maps using 537 of the mapped ESTs revealed rearrangements between the group 3 chromosomes. Approximately 232 (44%) of the consensus mapped ESTs matched sequences on rice chromosome 1 and revealed large- and small-scale differences in gene order. Of the group 3 mapped EST unigenes approximately 21 and 32% matched the Arabidopsis coding regions and proteins, respectively, but no chromosome-level gene order conservation was detected.  相似文献   

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