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PubMed2001

Structure of Escherichia coli fragment TR2C from calmodulin to 1.7 A resolution.

Fragment TR2C is the C-terminal part of the calcium-binding protein calmodulin, including residues 78-148. The crystal structure of TR2C was solved by molecular replacement and refined to a conventional R value of 21.8% (R(free) = 22.0%), using all data in the resolution range 20.0-1.7 A. This study shows that the secondary structure of TR2C, a pair of EF-hand motifs with two calcium-binding sites, is similar to the corresponding motifs in intact calmodulin. However, it also indicates that the N-terminus of helix E is closer to the C-terminus of helix H in TR2C than in the intact protein and that the loop connecting the EF-hands shows different conformations in the two structures. The crystal structure of TR2C was further found to be similar to the set of NMR structures of this fragment, although some pronounced differences exist.

Calmodulin↗

PubMed1991

Anisotropy decays of indole, melittin monomer and melittin tetramer by frequency-domain fluorometry and multi-wavelength global analysis.

We used frequency-domain fluorescence spectroscopy to measure the fluorescence lifetime and anisotropy decays of indole in propylene glycol, and of the tryptophan emission of melittin monomer and tetramer in water solutions at 5 degrees C. We obtained an increase in resolution of the anisotropy decays by using multiple excitation wavelengths, chosen to provide a range of fundamental anisotropy values. The multi-excitation wavelength anisotropy decays were analyzed globally to recover a single set of correlation times with wavelength-dependent anisotropy amplitudes. Simulated data and kappaR2 surfaces are shown to reveal the effect of multi-wavelength data on the resolution of complex anisotropy decays. For both indole and melittin, the anisotropy decays are heterogeneous and require two correlation times to fit the frequency-domain data. For indole in propylene glycol at 5 degrees C we recovered correlation times of 0.59 and 4.10 ns, which appear to be characteristic of the rigid and asymmetric indole molecule. For melittin monomer the correlation times were 0.13 and 1.75 ns, and for melittin tetramer 0.12 and 3.96 ns. The shorter and longer correlation times of melittin are due to segmental motions and overall rotational diffusion of the polypeptide.

Journal Article↗

PubMed1994

Molecular models and structural comparisons of native and mutant class I filamentous bacteriophages Ff (fd, f1, M13), If1 and IKe.

The filamentous bacteriophages are flexible rods about 1 to 2 microns long and 6 nm in diameter, with a helical shell of protein subunits surrounding a DNA core. The approximately 50-residue coat protein subunit is largely alpha-helix and the axis of the alpha-helix makes a small angle with the axis of the virion. The protein shell can be considered in three sections: the outer surface, occupied by the N-terminal region of the subunit, rich in acidic residues that interact with the surrounding solvent and give the virion a low isoelectric point; the interior of the shell, including a 19-residue stretch of apolar side-chains, where protein subunits interact mainly with each other; and the inner surface, occupied by the C-terminal region of the subunit, rich in basic residues that interact with the DNA core. The fact that virtually all protein side-chain interactions are between different subunits in the coat protein array, rather than within subunits, makes this a useful model system for studies of interactions between alpha-helix subunits in a macromolecular assembly. We describe molecular models of the class I filamentous bacteriophages. This class includes strains fd, f1, M13 (these 3 very similar strains are members of the Ff group), If1 and IKe. Our model of fd has been refined to fit quantitative X-ray fibre diffraction data to 30 A resolution in the meridional direction and 7 A resolution in the equatorial direction. A simulated 3.3 A resolution diffraction pattern from this model has the same general distribution of intensity as the experimental diffraction pattern. The observed diffraction data at 7 A resolution are fitted much better by the calculated diffraction pattern of our molecular model than by that of a model in which the alpha-helix subunit is represented by a rod of uniform density. The fact that our fd model explains the fd diffraction data is only part of our structure analysis. The atomic details of the model are supported by non-diffraction data, in part previously published and in part newly reported here. These data include information about permitted or forbidden side-chain replacements, about the effect of chemical modification, and about spectroscopic experiments.(ABSTRACT TRUNCATED AT 400 WORDS)

Amino Acid Sequence↗

PubMed1978

Use of a time averaging computer for high resolution field desorption mass spectrometry.

Field desorption mass spectra often contain few peaks, the largest of which are [M]+. and [M+H]+ ions. Because of this lack of fragmentation accurate mass measurement is of primary concern in field desorption mass spectrometry. Although total ion yield per quantity of sample may rival electron impact or chemical ionization methods, ion yield per unit time is low. For this reason and because of varying [M]+./[M+H]+ ratios, elemental compositions as determined from stable isotope peaks are difficult to obtain. Low ion yield per unit time demands an integrating method for best high resolution results. The use of photoplates to obtain high resolution field desorption data is the only method reported thus far which takes advantage of integrating capability. This paper describes the use of a time averaging computer as an integrator for peak matching high resolution field desorption mass spectrometry using electrical detection. Accuracies better than 20 ppm are consistently obtained. Due to the sensitivity of the technique a wider range of reference compounds can be employed. This method incorporates the advantages of integrating capability with electrical detection, overcoming detection sensitivity problems associated with photoplates.

Adenosine↗

PubMed2004

Expression, refolding, crystallization and preliminary crystallographic study of MHC H-2Kk complexed with octapeptides and nonapeptides.

Major histocompatibility complex (MHC) molecules are heterodimeric cell-surface receptors that play a crucial role in the cellular immune response by presenting epitope peptides to T-cell antigen receptors (TCR). Although the structural basis of the peptide-MHC binding mechanism is becoming better understood, it is still difficult to predict a binding mode for an MHC of unknown structure. Therefore, as the first stage of a TCR-MHC interaction study, the crystal structures of the mouse H-2K(k) molecule in complex with both an octapeptide from Influenza A virus and a nonapeptide from simian virus SV40 were solved. Here, the expression, refolding, purification and crystallization of the two complexes are reported. For the H-2K(k)-HA(259-266) complex, crystals were obtained via an extensive screen using a nanodrop-dispensing robot and diffracted to 2.5 A resolution. For the H-2K(k)-SV40(560-568) complex, microscopic needles were initially obtained and their size was improved by macroseeding and a stepwise increase in precipitant concentration. Diffraction data to a resolution of 3.0 A were collected at a synchrotron facility.

Animals↗

PubMedDate not supplied

[First experience with the combination of ultrasonics and pulsed Doppler (Duplex system) in the study of venous pathologies of the legs].

Over a 2-year period the authors examined 400 patients affected with different types of phlebopathies with combined real-time US and pulsed Doppler (Duplex system). Ninety-eight patients had deep phlebothrombosis, 45 had superficial phlebothrombosis, and 110 primitive or secondary vein insufficiency. The obtained data, supported in 171 cases by contrastographic findings, allowed both the semeiological study and the evaluation of the indications for Duplex US in the various phlebopathies. The combination of high-resolution US morphological data, dynamic tests, and the functional data from pulsed Doppler have particular interest in the study of: a) the diagnostics of superficial or deep thrombosis and adhesive or floating thrombi; b) post-thrombotic syndrome; c) primitive or secondary vein insufficiency; d) the ostium of the superficial venous system (location, morphology, functionality). Duplex US is a non-invasive technique for the examination of the superficial and the deep venous systems, which reduces the indications for phlebography, an exam which requires radiation exposure, and is not always safe or possible. Duplex US is however limited by the difficult assessment of the venous system below the knee, because of too many trunks and variants.

Adult↗

PubMed1999

The crystal structure of lignin peroxidase at 1.70 A resolution reveals a hydroxy group on the cbeta of tryptophan 171: a novel radical site formed during the redox cycle.

The crystal structure of lignin peroxidase (LiP) from the white rot fungus Phanerochaete chrysosporium was refined to an R-factor of 16.2 % utilizing synchrotron data in the resolution range from 10 to 1.7 A. The final model comprises all 343 amino acid residues, 370 water molecules, the heme, four carbohydrates, and two calcium ions. Lignin peroxidase shows the typical peroxidase fold and the heme has a close environment as found in other peroxidases. During refinement of the LiP model an unprecedented modification of an amino acid was recognized. The surface residue tryptophan 171 in LiP is stereospecifically hydroxylated at the Cbeta atom due to an autocatalytic process. We propose that during the catalytic cycle of LiP a transient radical at Trp171 occurs that is different from those previously assumed for this type of peroxidase. Recently, the existence of a second substrate-binding site centered at Trp171 has been reported, by us which is different from the "classical heme edge" site found in other peroxidases. Here, we report evidence for a radical formation at Trp171 using spin trapping, which supports the concept of Trp171 being a redox active amino acid and being involved in the oxidation of veratryl alcohol. On the basis of our current model, an electron pathway from Trp171 to the heme is envisaged, relevant for the oxidation of veratryl alcohol and possibly lignin. Beside the opening leading to the heme edge, which can accommodate small aromatic substrate molecules, a smaller channel giving access to the distal heme pocket was identified that is large enough for molecules such as hydrogen peroxide. Furthermore, it was found that in LiP the bond between the heme iron and the Nepsilon2 atom of the proximal histidine residue is significantly longer than in cytochrome c peroxidase (CcP). The weaker Fe-N bond in LiP renders the heme more electron deficient and destabilizes high oxidation states, which could explain the higher redox potential of LiP as compared to CcP.

Benzyl Alcohols↗

PubMed2003

High-resolution joint linkage disequilibrium and linkage mapping of quantitative trait loci based on sibship data.

This paper proposes variance component models for high resolution joint linkage disequilibrium (LD) and linkage mapping of quantitative trait loci (QTL) based on sibship data; this can include population data if independent individuals are treated as single sibships. One application of these models is late onset complex disease gene mapping, when parental data are not available. The models simultaneously incorporate both LD and linkage information. The LD information is contained in mean coefficients of sibship data. The linkage information is contained in the variance-covariance matrices of trait values for sibships with at least two siblings. We derive formulas for calculating the probability of sharing two trait alleles identical by descent (IBD) for sibpairs in interval mapping of QTL; this is the coefficient of dominant variance of the trait covariance of sibpairs on major QTL. To investigate the performance of the formulas, we calculate the numerical values via the formulas and get satisfactory approximations. We compare the power and sample sizes for both LD and linkage mapping. By simulation and theoretical analysis, we compare the results with those of Fulker and Abecasis "AbAw" approach. It is well known that the resolution of linkage analysis can be low for complex disease gene mapping. LD mapping, on the other hand, can increase mapping precision and is useful in high resolution mapping. Linkage analysis is less sensitive to population subdivisions and admixtures. The level of LD is sensitive to population stratification which may easily lead to spurious association. Performing a joint analysis of LD and linkage mapping can help to overcome the limits of both approaches. Moreover, the advantages of the two complementary strategies can be utilized maximally. In practice, linkage analysis may be performed using pedigree data to identify suggestive linkage between markers and trait loci based on a sparse marker map. In the presence of linkage, joint LD and linkage mapping can be carried out to do fine gene mapping based on a dense genetic map using both pedigree and population data. Population and pedigree data of any type can be combined to perform a joint analysis of high resolution LD and linkage mapping of QTL by generalizing the method.

Alleles↗

PubMedDate not supplied

Application of reduced-encoding imaging with generalized-series reconstruction (RIGR) in dynamic MR imaging.

Dynamic MRI has proven to be an important tool in studies of transient physiologic changes in animals and humans. High sensitivity and temporal resolution in such measurements are critical for accurate estimation of dynamic information. Fast imaging, often involving expensive hardware, has evolved for use in such cases. We demonstrate herein the possibility of accelerated data acquisition schemes on conventional machines using standard pulse sequences for dynamic studies. This is achieved by combining reduced-encoded dynamic data (typically 30 to 40 phase encodings) with a priori high-resolution data via a novel constrained image reconstruction algorithm. Such an approach reduces image acquisition time significantly (by a factor of 3 to 4 in the examples described here) without loss in the accuracy of information.

Animals↗

PubMed1989

A unified computer program for assessment of attenuation correction and data acquisition methods in single photon emission computed tomography (SPECT).

A computer based simulation program was developed to assess the usefulness of various attenuation correction algorithms and data acquisition methods in single photon emission computed tomography (SPECT) in a unified approach. The program analytically calculated projection ray sums from a mathematical model with various distributions of activities and either uniform or non uniform attenuation coefficients by using the line integrals including the effect of attenuation. Data acquisition starting at arbitrary angles, various acquisition angles, including a 180 degree scan and a non circular orbit of a gamma camera, including an elliptical orbit can readily be taken into consideration in our simulation program. To simulate non circular orbit data acquisition, the resolution dependence on the object distance from the collimator surface was incorporated into the simulation. This computer based simulation program allows various combinations of attenuation correction algorithms such as hybrid methods, and data acquisition methods can be evaluated under a large number of study conditions. The usefulness of this computer based simulation program is shown with several representative examples.

Algorithms↗

PubMed1995

Purification, crystallization, and preliminary X-ray diffraction analysis of even-skipped homeodomain complexed to DNA.

Embryonic development in metazoa, to a significant extent, is directed by genes which contain a conserved sequence motif named the homeobox. This sequence encodes a polypeptide called the homeodomain which has sequence specific DNA-binding activity. We report the purification, crystallization, and preliminary diffraction analysis of the Drosophila Even-skipped homeodomain (Eve HD) bound to two different oligonucleotides. Crystals of Eve HD complexed with an AT-rich sequence belong to space group P2(1), a = 34.06, b = 61.61, c = 39.99 Angstrom, beta = 90.0 degrees. These crystals diffract to at least 2.0 Angstrom and both native and derivative data sets have been collected. Crystals of Eve HD complexed with a GC-rich sequence belong to space group P6(3), a = b = 124.52, c = 66.78 Angstrom and diffract to 3.5 Angstrom resolution. A native data set has been collected.

Amino Acid Sequence↗

PubMed2006

Macromolecular envelope determination and envelope-based phasing.

Small-angle X-ray scattering (SAXS) or electron-microscopy (EM) data have proven to be very useful in providing low-resolution structural details of proteins and other macromolecules. To utilize the envelope information for crystallographic phasing, it is essential to develop a method for correctly positioning the known envelope in a crystallographic unit cell. The low-resolution phases calculated from the correctly positioned molecular envelope can be used as a good starting point for phase extension. This paper describes the development of the FSEARCH program for locating envelopes in the unit cell and possible ways to extend phases to crystallographic data resolution.

Cryoelectron Microscopy↗

PubMed2006

Stability of rearrangement measures in the comparison of genome sequences.

We present data-analytic and statistical tools for studying rates of rearrangement of whole genomes and to assess the stability of these methods with changes in the level of resolution of the genomic data. We construct datasets on the numbers of conserved syntenies and conserved segments shared by pairs of animal genomes at different levels of resolution. We fit these data to an evolutionary tree and find the rates of rearrangement on various evolutionary lineages. We document the lack of clocklike behavior of rearrangement processes, the independence of translocation and inversion rates, and the level of resolution beyond which translocations rates are lost in noise due to other processes.

Animals↗

PubMed2006

Spatial and temporal resolution effects on dynamic contrast-enhanced magnetic resonance mammography.

We tested the hypothesis that partial volume effects due to poor in-plane resolution and/or low temporal resolution used in clinical dynamic contrast-enhanced magnetic resonance imaging results in erroneous diagnostic information based on inaccurate estimates of tumor contrast agent extravasation and tested whether reduced encoding techniques can correct for dynamic data volume averaging. Image spatial resolution was reduced from 469 x 469 microm2 to those reported below by selecting a subset of k-space data. We then compared the top five K(trans)/V(T) "hot spots" obtained from the original data set, 469 x 469-microm in-plane spatial resolution and an 18-s temporal resolution processed by fast Fourier transform (FFT), with values obtained from data sets having in-plane spatial resolutions of 938 x 938, 1875 x 1875 and 2500 x 2500 microm2 and a temporal resolution of 18 s, or data sets with temporal resolutions of 36, 54 and 72 and a spatial resolution of 469 x 469 microm2, and found them to statistically differ from the parent data sets. We then tested four different post processing methods for improving the spatial resolution without sacrificing temporal resolution: zero-filled FFT, keyhole, reduced-encoding imaging by generalized-series reconstruction (RIGR) and two-reference RIGR (TRIGR). The top five values of K(trans)/V(T) obtained from data sets, the in-plane spatial resolutions of which were improved to 469 x 469 microm2 by zero-filling FFT, Keyhole and RIGR, statistically differed from those obtained from the original 469 x 469 microm2 FFT parent image data set. Only the 938 x 938 and 1875 x 1875 microm2 data sets reconstructed to 469 x 469 microm2 with TRIGR reconstruction method yielded values of the top five K(trans)/V(T) hot spots statistically the same as the original parent data set, 469 x 469 microm2 in-plane spatial and 18-s temporal-resolution FFT. That is, partial volume effects from data sets of different in-plane spatial resolution resulted in statistically different values of the top five K(trans)/V(T) hot spots relative to a high spatial and temporal resolution data set, and TRIGR reconstruction of these low resolution data sets to high resolution images provided statistically similar values with a savings in temporal resolution of 2 to 4 times.

Animals↗

PubMed2004

A Structural-informatics approach for tracing beta-sheets: building pseudo-C(alpha) traces for beta-strands in intermediate-resolution density maps.

We report the development of two computational methods to assist density map interpretation at intermediate resolutions: sheettracer for building pseudo-C(alpha) models of beta-sheets, and a deconvolution method for enhancing features attributed to major secondary structural elements. Sheettracer is tightly coupled with sheetminer, which was developed to locate sheet densities in intermediate-resolution density maps. The results from sheetminer are used as inputs to sheettracer, which employs a multi-step ad hoc morphological analysis of sheet densities to trace individual strands of beta-sheets. The methods were tested on simulated density maps from 12 protein crystal structures that represent a reasonably complete sampling of sheet morphology. The sheet-tracing results were quantitatively assessed in terms of sensitivity, specificity and rms deviations. Furthermore, sheettracer and the deconvolution method were rigorously tested on experimental maps of the lambda2 protein of reovirus at resolutions of 7.6A and 11.8A. Our results clearly demonstrate the capability of sheettracer in building pseudo-C(alpha) models of beta-sheets in intermediate-resolution density maps and the power of the deconvolution method in enhancing the performance of sheettracer. These computational methods, along with other related ones, should facilitate recognition and analysis of folding motifs from experimental data at intermediate resolutions.

Algorithms↗

PubMed2001

Direct comparison of 3D spiral vs. Cartesian gradient-echo coronary magnetic resonance angiography.

While 3D thin-slab coronary magnetic resonance angiography (MRA) has traditionally been performed using a Cartesian acquisition scheme, spiral k-space data acquisition offers several potential advantages. However, these strategies have not been directly compared in the same subjects using similar methodologies. Thus, in the present study a comparison was made between 3D coronary MRA using Cartesian segmented k-space gradient-echo and spiral k-space data acquisition schemes. In both approaches the same spatial resolution was used and data were acquired during free breathing using navigator gating and prospective slice tracking. Magnetization preparation (T(2) preparation and fat suppression) was applied to increase the contrast. For spiral imaging two different examinations were performed, using one or two spiral interleaves, during each R-R interval. Spiral acquisitions were found to be superior to the Cartesian scheme with respect to the signal-to-noise ratio (SNR) and contrast-to-noise-ratio (CNR) (both P < 0.001) and image quality. The single spiral per R-R interval acquisition had the same total scan duration as the Cartesian acquisition, but the single spiral had the best image quality and a 2.6-fold increase in SNR. The double-interleaf spiral approach showed a 50% reduction in scanning time, a 1.8-fold increase in SNR, and similar image quality when compared to the standard Cartesian approach. Spiral 3D coronary MRA appears to be preferable to the Cartesian scheme. The increase in SNR may be "traded" for either shorter scanning times using multiple consecutive spiral interleaves, or for enhanced spatial resolution.

Adult↗

PubMed2003

Spectrally driven classification of high spatial resolution, hyperspectral imagery: a tool for mapping in-stream habitat.

Streams represent an essential component of functional ecosystems and serve as sensitive indicators of disturbance. Accurate mapping and monitoring of these features is therefore critical, and this study explored the potential to characterize aquatic habitat with remotely sensed data. High spatial resolution, hyperspectral imagery of the Lamar River, Wyoming, USA, was used to examine the relationship between spectrally defined classes and field-mapped habitats. Advantages of this approach included enhanced depiction of fine-scale heterogeneity and improved portrayal of gradational zones between adjacent features. Certain habitat types delineated in the field were strongly associated with specific image classes, but most included areas of diverse spectral character; spatially buffering the field map polygons strengthened this association. Canonical discriminant analysis (CDA) indicated that the ratio of the variability among groups to that within a group was an order of magnitude greater for spectrally defined image classes (20.84) than for field-mapped habitat types (1.82), suggesting that unsupervised image classification might more effectively categorize the fluvial environment. CDA results also suggested that shortwave-infrared wavelengths were valuable for distinguishing various in-stream habitats. Although hyperspectral stream classification seemed capable of identifying more features than previously recognized, the technique also suggested that the intrinsic complexity of the Lamar River would preclude its subdivision into a discrete number of classes. Establishing physically based linkages between observed spectral patterns and ecologically relevant channel characteristics will require additional research, but hyperspectral stream classification could provide novel insight into fluvial systems while emerging as a potentially powerful tool for resource management.

Ecosystem↗

PubMed2003

Phylogenetic relationships of Echinostoma Rudolphi, 1809 (Digenea: Echinostomatidae) and related genera re-assessed via DNA and morphological analyses.

In order to investigate the relationships within the Echinostomatidae two data sets of gene sequences were analysed. The first consisted of all previously published ND1 sequences (20) together with 17 new sequences. The latter represented six species from the cosmopolitan genera Echinostoma, Echinoparyphium, Hypoderaeum and Isthmiophora. The second data-set of ITS sequences again included all previously published sequences (12) and three new sequences from species of Echinostoma, Echinoparyphium and Isthmiophora. All new isolates, as well as voucher material from five previously sequenced isolates, were identified on the basis of morphological characters. The phylogenetic trees inferred from the ND1 data set helped to clarify the generic affiliation of all isolates and confirmed the morphological identifications. The only exception was Echinoparyphium aconiatum, whose current position in the genus Echinoparyphium was not supported by the sequence data. Although the ITS data provided insufficient resolution for an unequivocal solution to the relationships within the genus Echinostoma, it supported the identification of Echinoparyphium ellisi and the distinct species status of three isolates of Echinostoma revolutum as predicted from the ND1 data.

Animals↗