Key Structural Information Research Articles

A structural overview of mycobacterial adhesins: Key biomarkers for diagnostics and therapeutics.

Adherence, colonization, and survival of mycobacteria in host cells require surface adhesins, which are attractive pharmacotherapeutic targets. A large arsenal of pilus and non-pilus adhesins have been identified in mycobacteria. These adhesins are capable of interacting with host cells, including macrophages and epithelial cells and are essential to microbial pathogenesis. In the last decade, several structures of mycobacterial adhesins responsible for adhesion to either macrophages or extra cellular matrix proteins have been elucidated. In addition, key structural and functional information have emerged for the process of mycobacterial adhesion to epithelial cells, mediated by the Heparin-binding hemagglutinin (HBHA). In this review, we provide an overview of the structural and functional features of mycobacterial adhesins and discuss their role as important biomarkers for diagnostics and therapeutics. Based on the reported data, it appears clear that adhesins are endowed with a variety of different structures and functions. Most adhesins play important roles in the cell life of mycobacteria and are key virulence factors. However, they have adapted to an extracellular life to exert a role in host-pathogen interaction. The type of interactions they form with the host and the adhesin regions involved in binding is partly known and is described in this review.

Development of a robust and validated 2D-QSPR model for sweetness potency of diverse functional organic molecules

In the present report, we have developed a predictive QSPR model using only easily computable two-dimensional (2D) descriptors from diverse classes of sweetening agents to find out the key structural properties which regulate their sweet potency. The available data set was curated to remove salts, mixtures and compounds without having a definite structure. A k-fold double cross validation technique was employed for variable selection prior to development of the final model. The final model was developed using partial least squares (PLS) regression analysis and selected based on a mean absolute error (MAE) based criteria for the validation sets. The model was validated extensively using different internal and external validation strategies in accordance with the Organization for Economic Co-operation and Development (OECD) guidelines. This work presented development of a validated quantitative structure-property relationship (QSPR) model obtained from k-fold double cross-validation technique in order to find out the key structural information required to enhance the sweet potency of the molecules. Finally, we have designed and proposed 13 new molecules based on the insights obtained from the QSPR model. The designed compounds showed good in silico predicted sweetness potency with acceptable ADMET profile.

Secondary Structure and Glycosylation of Mucus Glycoproteins by Raman Spectroscopies.

The major structural components of protective mucus hydrogels on mucosal surfaces are the secreted polymeric gel-forming mucins. The very high molecular weight and extensive O-glycosylation of gel-forming mucins, which are key to their viscoelastic properties, create problems when studying mucins using conventional biochemical/structural techniques. Thus, key structural information, such as the secondary structure of the various mucin subdomains, and glycosylation patterns along individual molecules, remains to be elucidated. Here, we utilized Raman spectroscopy, Raman optical activity (ROA), circular dichroism (CD), and tip-enhanced Raman spectroscopy (TERS) to study the structure of the secreted polymeric gel-forming mucin MUC5B. ROA indicated that the protein backbone of MUC5B is dominated by unordered conformation, which was found to originate from the heavily glycosylated central mucin domain by isolation of MUC5B O-glycan-rich regions. In sharp contrast, recombinant proteins of the N-terminal region of MUC5B (D1-D2-D′-D3 domains, NT5B), C-terminal region of MUC5B (D4-B-C-CK domains, CT5B) and the Cys-domain (within the central mucin domain of MUC5B) were found to be dominated by the β-sheet. Using these findings, we employed TERS, which combines the chemical specificity of Raman spectroscopy with the spatial resolution of atomic force microscopy to study the secondary structure along 90 nm of an individual MUC5B molecule. Interestingly, the molecule was found to contain a large amount of α-helix/unordered structures and many signatures of glycosylation, pointing to a highly O-glycosylated region on the mucin.

Enrichment by hybridisation of long DNA fragments for Nanopore sequencing.

Enrichment of DNA by hybridisation is an important tool which enables users to gather target-focused next-generation sequence data in an economical fashion. Current in-solution methods capture short fragments of around 200–300 nt, potentially missing key structural information such as recombination or translocations often found in viral or bacterial pathogens. The increasing use of long-read third-generation sequencers requires methods and protocols to be adapted for their specific requirements. Here, we present a variation of the traditional bait–capture approach which can selectively enrich large fragments of DNA or cDNA from specific bacterial and viral pathogens, for sequencing on long-read sequencers. We enriched cDNA from cultured influenza virus A, human cytomegalovirus (HCMV) and genomic DNA from two strains of Mycobacterium tuberculosis (M. tb) from a background of cell line or spiked human DNA. We sequenced the enriched samples on the Oxford Nanopore MinION™ and the Illumina MiSeq platform and present an evaluation of the method, together with analysis of the sequence data. We found that unenriched influenza A and HCMV samples had no reads matching the target organism due to the high background of DNA from the cell line used to culture the pathogen. In contrast, enriched samples sequenced on the MinION™ platform had 57 % and 99 % best-quality on-target reads respectively.

A new method for ecoacoustics? Toward the extraction and evaluation of ecologically-meaningful soundscape components using sparse coding methods.

Passive acoustic monitoring is emerging as a promising non-invasive proxy for ecological complexity with potential as a tool for remote assessment and monitoring (Sueur & Farina, 2015). Rather than attempting to recognise species-specific calls, either manually or automatically, there is a growing interest in evaluating the global acoustic environment. Positioned within the conceptual framework of ecoacoustics, a growing number of indices have been proposed which aim to capture community-level dynamics by (e.g., Pieretti, Farina & Morri, 2011; Farina, 2014; Sueur et al., 2008b) by providing statistical summaries of the frequency or time domain signal. Although promising, the ecological relevance and efficacy as a monitoring tool of these indices is still unclear. In this paper we suggest that by virtue of operating in the time or frequency domain, existing indices are limited in their ability to access key structural information in the spectro-temporal domain. Alternative methods in which time-frequency dynamics are preserved are considered. Sparse-coding and source separation algorithms (specifically, shift-invariant probabilistic latent component analysis in 2D) are proposed as a means to access and summarise time-frequency dynamics which may be more ecologically-meaningful.

Molecular dynamics simulations of the atom packing characteristics of three deformed silver nanoparticles at room temperature.

Deformation is of significance in controlling the shape of materials, but the key structural information of metal nanoparticles is still limited. Molecular dynamics simulations are performed to explore the microscopic details of atom packing differences in three deformed silver nanoparticles with one atom difference. Analytical tools are used to demonstrate the effects of external load and surface atoms of particles on the packing patterns in these deformed nanoparticles including internal energy per atom, pair numbers, and pair distribution functions as well as cross-sectional images. The simulation results show that under small compression, the particles present elastic behaviors. The increasing compression results in the sliding of the atoms in different parts of these particles, and some interfaces are formed between these parts. As the external load becomes large, these deformed particles are compressed into the thickness of several atomic layers. The unloaded particles present different behaviors.

Design, Synthesis, and Characterization of 3-(Benzylidene)indolin-2-one Derivatives as Ligands for α-Synuclein Fibrils.

A series of 3-(benzylidine)indolin-2-one derivatives were synthesized and evaluated for their in vitro binding to alpha synuclein (α-syn), beta amyloid (Aβ), and tau fibrils. Compounds with a single double bond in the 3-position had only a modest affinity for α-syn and no selectivity for α-syn versus Aβ or tau fibrils. Homologation to the corresponding diene analogues yielded a mixture of Z,E and E,E isomers; substitution of the indoline nitrogen with an N-benzyl group resulted in increased binding to α-syn and reasonable selectivity for α-syn versus Aβ and tau. Introduction of a para-nitro group into the benzene ring of the diene enabled separation of the Z,E and E,E isomers and led to the identification of the Z,E configuration as the more active regioisomer. The data described here provide key structural information in the design of probes which bind preferentially to α-syn versus Aβ or tau fibrils.

Mechanism of activation of the prokaryotic channel ELIC by propylamine: a single-channel study.

Prokaryotic channels, such as Erwinia chrysanthemi ligand-gated ion channel (ELIC) and Gloeobacter violaceus ligand-gated ion channel, give key structural information for the pentameric ligand-gated ion channel family, which includes nicotinic acetylcholine receptors. ELIC, a cationic channel from E. chrysanthemi, is particularly suitable for single-channel recording because of its high conductance. Here, we report on the kinetic properties of ELIC channels expressed in human embryonic kidney 293 cells. Single-channel currents elicited by the full agonist propylamine (0.5-50 mM) in outside-out patches at -60 mV were analyzed by direct maximum likelihood fitting of kinetic schemes to the idealized data. Several mechanisms were tested, and their adequacy was judged by comparing the predictions of the best fit obtained with the observable features of the experimental data. These included open-/shut-time distributions and the time course of macroscopic propylamine-activated currents elicited by fast theta-tube applications (50-600 ms, 1-50 mM, -100 mV). Related eukaryotic channels, such as glycine and nicotinic receptors, when fully liganded open with high efficacy to a single open state, reached via a preopening intermediate. The simplest adequate description of their activation, the "Flip" model, assumes a concerted transition to a single intermediate state at high agonist concentration. In contrast, ELIC open-time distributions at saturating propylamine showed multiple components. Thus, more than one open state must be accessible to the fully liganded channel. The "Primed" model allows opening from multiple fully liganded intermediates. The best fits of this type of model showed that ELIC maximum open probability (99%) is reached when at least two and probably three molecules of agonist have bound to the channel. The overall efficacy with which the fully liganded channel opens was ∼ 102 (∼ 20 for α1β glycine channels). The microscopic affinity for the agonist increased as the channel activated, from 7 mM for the resting state to 0.15 mM for the partially activated intermediate state.

Automated in-situ laser scanner for monitoring forest Leaf Area Index.

An automated laser rangefinding instrument was developed to characterize overstorey and understorey vegetation dynamics over time. Design criteria were based on information needs within the statewide forest monitoring program in Victoria, Australia. The ground-based monitoring instrument captures the key vegetation structural information needed to overcome ambiguity in the estimation of forest Leaf Area Index (LAI) from satellite sensors. The scanning lidar instrument was developed primarily from low cost, commercially accessible components. While the 635 nm wavelength lidar is not ideally suited to vegetation studies, there was an acceptable trade-off between cost and performance. Tests demonstrated reliable range estimates to live foliage up to a distance of 60 m during night-time operation. Given the instrument's scan angle of 57.5 degrees zenith, the instrument is an effective tool for monitoring LAI in forest canopies up to a height of 30 m. An 18 month field trial of three co-located instruments showed consistent seasonal trends and mean LAI of between 1.32 to 1.56 and a temporal LAI variation of 8 to 17% relative to the mean.

Analyzing molecular dynamics scattered data for large atomic movements

Molecular dynamics (MD) simulations generally produce massive amounts of data, which contain key structural and dynamical information about the material system under consideration. Information extraction from atomic position-time series is, however, a non-trivial task. It perhaps requires examining the entire data set since it is not known a priori in which parts of the data and in what form the desired information resides. A manual analysis involving all atomic positions at each and every time step is infeasible and ineffective even for moderate-sized data. Here, we develop a system to perform an automatic analysis of MD simulation data sets. Our system focuses on how constituent atoms move and provides an algorithm to automatically identify their movements that are larger than usual oscillating (wiggling) motions in terms of the distance covered within a short time window. The algorithm employs methods from signal processing and uses a regression model to distinguish different types of motions. The system also explores local bonding and structural changes occurring in the time intervals of large displacements, which can perhaps be responsible for structural rearrangement as well as transport phenomena. For illustrations, we analyze the first-principles molecular dynamics simulations of liquid silica (SiO2) from 2800 to 4000K at zero pressure. Our system detects, in an automated fashion, numerous significant movements of Si and O atoms, and then associate them to Si–O and O–Si coordination states. The silica liquid is known to form a tetrahedral network mainly consisting of four oxygen coordinated Si atoms and doubly silicon coordinated O atoms (i.e., bridging oxygen). Our analysis suggests that only small fractions of odd coordination states account for the detected large atomic movements. Moreover, threefold coordinated Si atoms and singly coordinated O atoms (non-bridging oxygen) appear to contribute to atomic-diffusion more than pentahedral Si and threefold O states.

Heterolytic Cleavage of H2 Revealed by Neutron Single Crystal Diffraction

Synthetic biologically inspired complexes exhibiting reactivity similar to hydrogenase enzymes have provided evidence of hydride transfer to the metal and proton transfer to an amine, but key structural information about the intermediate is not readily discernible with X-rays. The greater sensitivity of neutron to hydrogen makes it ideal for studying the structure and dynamics of catalytic materials. The newly commissioned TOPAZ neutron single crystal diffractometer at the SNS is capable of continuous 3D diffraction space mapping from a small stationary crystal, permitting detailed structural study at atomic resolution. The structure measured on TOPAZ for an Fe-based mononuclear electrocatalyst confirms that reaction of [CpFeN-L)](BARF) (1) with H2 under mild conditions leads to heterolytic cleavage of the H-H bond into a proton and hydride[1]. The precise location of H atoms in [Fe-H···H-N]+ reveals an unconventional H-bonding interaction, where the ferrous hydridic site {Fe(II)-H-} acts as the H-bond acceptor and the nitrogen of the protic pendant amine {L-N-H+} as the H-bond donor. The neutron structure provides clear evidence of a crucial intermediate involving an Fe-H···H-N interaction in the oxidation of H2. The result clarifies the key role of the pendant amine in the iron complex and provides insights into the design of synthetic electrocatalysts sought as cost-effective alternatives to platinum in fuel cells. The reaction is also a critical step in homogeneous catalysts for hydrogenation of C=O and C=N bonds. A preliminary result from TOPAZ measurement shows that 1 undergoes further single-crystal to single-crystal chemical reaction with moisture in the air, leading to a Fe(H2O)+ complex. Abbreviations: Cp = pentafluoropyridylcyclopentadienide; N-L= 1, 5-di(tert-butyl)-3,7-di(benzyl)-1,5-diaza-3,7-diphospha-cyclooctane; BARF = [B[3,5-(CF3)2C6H3]4]–

Redox modulation of Low-Volume (100 µL) Solutions for XAFS measurements

A key to the understanding of transition metal catalysis is a detailed knowledge of the changes in coordination environment that accompany a change in redox state. The capacity of a given metal complex to support the high rates of electron transfer needed for effective catalysis is strongly dependent on the magnitude of structural reorganization coupled to the redox step. The ability of the ligand to control the dynamics of electron transfer is beautifully illustrated by copper redox proteins such as plastocyanin.[1] The polypeptide-imposed constraints on the environment at the coordination site of the metal minimize the structural change attendant on interconversion between the CuI and CuII redox states of the metal, facilitating fast electron transfer. Further, unravelling the molecular details of enzyme catalysis often hinges on knowledge of the structural changes attendant on oxidation or reduction. XAFS can provide the key structural information for reactive or unstable redox states of biological and abiological molecules. Our research has mostly centred on the use of a combination of spectroscopic and computational techniques to reveal the chemistry associated with dihydrogen activation in diiron compounds related to [FeFe]-hydrogenases [2], where a combination of XAFS, IR spectroscopy and theory can provide reliable structural information. Sampling of such species can provide a comparable challenge to spectral analysis – an issue made more difficult in cases where the quantity of sample is limited. We have developed low-volume electrosynthesis cells suitable for the study of electrogenerated species where the total volume of solution required for XAS data collection is of order 100 µL [3]. The design and operation of cells designed to allow freeze quenching and tow-temperature spectral collection or RT on-line measurement will be described.

Lossy cutset coding of bilevel images based on Markov random fields.

An effective, low complexity method for lossy compression of scenic bilevel images, called lossy cutset coding, is proposed based on a Markov random field model. It operates by losslessly encoding pixels in a square grid of lines, which is a cutset with respect to a Markov random field model, and preserves key structural information, such as borders between black and white regions. Relying on the Markov random field model, the decoder takes a MAP approach to reconstructing the interior of each grid block from the pixels on its boundary, thereby creating a piecewise smooth image that is consistent with the encoded grid pixels. The MAP rule, which reduces to finding the block interiors with fewest black-white transitions, is directly implementable for the most commonly occurring block boundaries, thereby avoiding the need for brute force or iterative solutions. Experimental results demonstrate that the new method is computationally simple, outperforms the current lossy compression technique most suited to scenic bilevel images, and provides substantially lower rates than lossless techniques, e.g., JBIG, with little loss in perceived image quality.

Allosteric peptide regulators of chemokine receptors CXCR4 and CXCR7

The chemokine CXCL12 and its shared seven-transmembrane receptors CXCR4 and CXCR7 regulate diseases including cancer, atherosclerosis, autoimmunity, and HIV infection, making these molecules promising drug targets. These molecules also control key processes in normal development and physiology, suggesting the need to selectively modulate CXCR4 and/or CXCR7 functions and signaling to reduce potential complications of long-term therapy. We previously identified two peptides that functioned as allosteric agonists driving CXCR4-dependent chemotaxis, providing key structural information to design a small number of additional peptides to investigate determinants of CXCL12 interactions and signaling through CXCR4 and CXCR7. In the current study, we show that the previously identified peptides only minimally activated CXCR4 signaling through the cytosolic adapter protein β-arrestin 2 and do not initiate signaling to ERK1/2. By comparison, peptides with diverse N-terminal amino acid sequences effectively activated CXCR7 signaling to β-arrestin 2. One peptide, designated as GSLW based on its N-terminal amino acids, activated CXCR7 signaling and potentiated CXCL12-CXCR7 signaling without blocking the scavenger function of CXCR7 to internalize CXCL12. These results advance our understanding of CXCR7 ligand recognition and signaling, and provide structural information to target allosteric binding sites on this receptor as chemical probes and potential therapeutic agents.

Deposition Kinetics of Quantum Dots and Polystyrene Latex Nanoparticles onto Alumina: Role of Water Chemistry and Particle Coating

A clear understanding of the factors controlling the deposition behavior of engineered nanoparticles (ENPs), such as quantum dots (QDs), is necessary for predicting their transport and fate in natural subsurface environments and in water filtration processes. A quartz crystal microbalance with dissipation monitoring (QCM-D) was used to study the effect of particle surface coatings and water chemistry on the deposition of commercial QDs onto Al2O3. Two carboxylated QDs (CdSe and CdTe) with different surface coatings were compared with two model nanoparticles: sulfate-functionalized (sPL) and carboxyl-modified (cPL) polystyrene latex. Deposition rates were assessed over a range of ionic strengths (IS) in simple electrolyte (KCl) and in electrolyte supplemented with two organic molecules found in natural waters; namely, humic acid and rhamnolipid. The Al2O3 collector used here is selected to be representative of oxide patches found on the surface of aquifer or filter grains. Deposition studies showed that ENP deposition rates on bare Al2O3 generally decreased with increasing salt concentration, with the exception of the polyacrylic-acid (PAA) coated CdTe QD which exhibited unique deposition behavior due to changes in the conformation of the PAA coating. QD deposition rates on bare Al2O3 were approximately 1 order of magnitude lower than those of the polystyrene latex nanoparticles, likely as a result of steric stabilization imparted by the QD surface coatings. Adsorption of humic acid or rhamnolipid on the Al2O3 surface resulted in charge reversal of the collector and subsequent reduction in the deposition rates of all ENPs. Moreover, the ratio of the two QCM-D output parameters, frequency and dissipation, revealed key structural information of the ENP-collector interface; namely, on bare Al2O3, the latex particles were rigidly attached as compared to the more loosely attached QDs. This study emphasizes the importance of considering the nature of ENP coatings as well as organic molecule adsorption onto particle and collector surfaces to avoid underestimating ENP mobility in natural and engineered aquatic environments.

Design, synthesis, inhibition studies, and molecular modeling of pepstatin analogues addressing different secreted aspartic proteinases of Candida albicans

The family of secreted aspartic proteinases is known as an important virulence factor of yeast infections by Candida albicans in particular, which is the most common fungal pathogen for humans with respect to systemic disease. Due to the continuing increase of drug resistant strains, these proteinases are currently considered as promising drug target candidates. Based on the known Sap2-substrate specificity data and X-ray analyses of Sap/inhibitor complexes, three libraries of inhibitors were designed and synthesized by modifying the structure of pepstatin A, a common non-selective aspartic proteinase inhibitor, at the P3, P2, or P2′ position. These novel inhibitors showed high inhibitory potencies for the isoenzymes Sap1, Sap3, Sap5 and Sap6. Then, the affinity and selectivity of the peptide ligands were investigated by molecular modeling, highlighting new key structural information for the design of potent and selective anti-virulence agents targeting Candida albicans.

Making Photo-selective TiO2Materials by Cation–Anion Codoping: From Structure and Electronic Properties to Photoactivity

Photoselective oxidation yielding high-added value chemicals appears as a green novel process with potential to be explored. In this study we combine spectroscopic XPS (N 1s and O 1s) and multiwavelength Raman data with density functional theory calculations to explore the structural and electronic properties of W,N-codoped TiO2 anatase surfaces and interpret the outstanding photocatalytic properties of such a system in partial oxidation reactions. Theoretical calculations allow us to examine several substitutional and N-interstitial configurations at different concentrations of the W,N dopants (similar to those experimentally found), as well as their interaction with structural point defects: Ti cation vacant sites and surface wolframyl species that are required to compensate the extra charge of the W6+ and N-containing anions. The joint use of theoretical and experimental XPS and Raman tools renders key structural information of W,N-codoped microcrystalline TiO2 solids. The incorporation of N at substitutional positions of anatase with the concomitant presence of W═O species introduces localized states in the band gap, a result that is critical in interpreting the chemical behavior of the solids. The combination of the electronic and geometric structural information leads to a simple mechanism that rationalizes the experimentally observed photoactivity and selectivity in partial oxidation reactions.

Design and synthesis of small molecular dual inhibitor of falcipain-2 and dihydrofolate reductase as antimalarial agent

Resistance of malaria parasites has quickly developed to almost all used antimalarial drugs. Accordingly, the discovery of new effective drugs to counter the spread of malaria parasites that are resistant to existing agents, especially acting on multi-targets, is an urgent need. The cysteine protease falcipain-2 (FP-2) and dihydrofolate reductase (DHFR) play crucial roles in the Plasmodium life cycle. In this study, a series of first-gereration small molecular dual inhibitor of FP-2 and DHFR have been designed and synthesized based on the lead compound 1, which was randomly identified by screening FP-2 inhibitors in our laboratory. Six compounds (2f-g, 2j, and 2m-o) showed improved dual inhibitory activities against FP-2 (IC(50)=2.7-13.2μM) and DHFR (IC(50)=1.8-19.8μM), and the inhibitory capability of compound 2o against FP-2 and DHFR were increased ∼8 and ∼6 times than that of compound 1, respectively. Moreover, compound 2o exhibited moderate in vivo antimalarial activity in a dose dependent fashion, its safety and survival rate were slightly better than that of positive drug. The preliminary SAR was obtained, meanwhile, molecular modeling result provided the key structural information to maintain the dual inhibitory activity, and was helpful for future dual inhibitors design.

Probing the Structure of the Crystalline Core of Field-Aligned, Monodisperse, Cylindrical Polyisoprene-block-Polyferrocenylsilane Micelles in Solution Using Synchrotron Small- and Wide-Angle X-ray Scattering

The self-assembly of block copolymers in selective solvents represents a powerful approach to functional core-shell nanoparticles. Crystallization of the core can play a critical role in directing self-assembly toward desirable, nonspherical morphologies with low mean interfacial curvature. Moreover, epitaxial growth processes have been implicated in recent advances that permit access to monodisperse cylinders, cylindrical block comicelles with segmented cores and/or coronas, and complex hierarchical architectures. However, how the core-forming block crystallizes in an inherently curved nanoscopic environment has not been resolved. Herein we report the results of synchrotron small-angle X-ray scattering (SAXS) and wide-angle X-ray scattering (WAXS) studies of well-defined, monodisperse crystalline-coil polyisoprene-block-polyferrocenylsilane cylindrical micelles aligned in an electric field. WAXS studies of the aligned cylinders have provided key structural information on the nature of the PFS micelle core together with insight into the role of polymer crystallinity in the self-assembly of these and potentially related crystalline-coil block copolymers.

Pressure-Induced Isostructural Phase Transition and Correlation of FeAs Coordination with the Superconducting Properties of 111-Type Na1–xFeAs

The effect of pressure on the crystalline structure and superconducting transition temperature (T(c)) of the 111-type Na(1-x)FeAs system using in situ high-pressure synchrotron X-ray powder diffraction and diamond anvil cell techniques is studied. A pressure-induced tetragonal to tetragonal isostructural phase transition was found. The systematic evolution of the FeAs(4) tetrahedron as a function of pressure based on Rietveld refinements on the powder X-ray diffraction patterns was obtained. The nonmonotonic T(c)(P) behavior of Na(1-x)FeAs is found to correlate with the anomalies of the distance between the anion (As) and the iron layer as well as the bond angle of As-Fe-As for the two tetragonal phases. This behavior provides the key structural information in understanding the origin of the pressure dependence of T(c) for 111-type iron pnictide superconductors. A pressure-induced structural phase transition is also observed at 20 GPa.