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121 results for “crystal structure”
FIGURE 5 in CCDC 696447: Experimental Crystal Structure Determination
FIGURE 5. Accumulation curve of the number of species of Blattaria (Dictyoptera) recorded in Brazil described over time.
FIGURE 3 in CCDC 696447: Experimental Crystal Structure Determination
FIGURE 3. Percentage of the number of types housed in each institution. See Institutional Abbreviations at the beginning.
FIGURE 2 in CCDC 696447: Experimental Crystal Structure Determination
FIGURE 2. Number of species of Blattaria (Dictyoptera) recorded in Brazil described at each decade from 1750, when the first species were described, until present days.
A Putative New Role of Tv-PSP1 Recognizes IRE and ERE Hairpin Structures from Trichomonas vaginalis. Figure S1. Tv-PSP1 crystal packing. Figure S2. Tv-PSP1 secondary structure and general topology.
<p>Figure S1. Tv-PSP1 crystal packing. Crystal packing of the hexagonal space group P63 with cell dimensions<br> a=81.9 Å, b=81.9 Å, c=129.3 Å, and γ=120°. A) Trimer A in Grey surface is around the threefold axis symbol. B)<br> Trimer D in blue steel color, this trimer is under Trimer A on the same threefold axis. The trimer D on the final<br> structure is not visible in a large part of the structure, only are visible the fragments in contact with monomer A,<br> here was built a complete Trimer from previous refinement process to illustrate the position on the crystal.<br> C)Trimer B in green color is around the threefold axis symbol in the symmetric object of the twofold screw axis<br> of the cell. D)Trimer C in orange color is around the sixfold axis symbol. Figure was made in VMD program [39]. ID PDB: 7KGC.</p> <p> </p> <p>Figure S2. Tv-PSP1 secondary structure and general topology. A) Tv-PSP1 secondary structure of the<br> asymmetric unit monomers obtained with VMD program [39]. Marginal differences are observed on the L1 and<br> L7. B) General topology of the monomer A structure. Beta strands in yellow color, 3-10 helixes in blue color, alfa<br> helixes in magenta color, turns and coil in green color.</p>
Case studies from doubleHelix: nucleic acid sequence identification, assignment and validation tool for cryo-EM and crystal structure models
<p>Case studies from "doubleHelix: nucleic acid sequence identification, assignment and validation tool for cryo-EM and crystal structure models"</p>
Case studies from: Sequence assignment validation in protein crystal structure models with checkMySequence
<p>Case studies from "Sequence assignment validation in protein crystal structure models with checkMySequence"</p>
Resolved crystal structure CCDC 2226587 reported to J. Mol. Struct. 1284 (2023) 135362 in space group P21/n
<p>Contribution M. Lutz, J. Mol. Struct. 1284 (2023) 135362 has reported crystal structural determination of zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate (CCDC 2226587) solved in noncentrosymmetric P21 space group.</p> <p>The ADDSYM test assumes a centrosymmetric P21/n space group (<strong>Figure 1</strong>.)</p> <p>Consider the original 2226587.cif of work M. Lutz, J. Mol. Struct. 1284 (2023) 135362. Its checkcif according to [https://checkcif.iucr.org/] indicates PLAT111_ALERT_2_G: ADDSYM Detects New (Pseudo) Centre of Symmetry, showing 85 %Fit (see 2226587_P21_checkcif.pdf.)</p> <p>The issue has not been addressed by the author of paper J. Mol. Struct. 1284 (2023) 135362. </p> <p> </p> <p>The author of the current contribution, who is also co-author of work B. Ivanova, M. Spiteller, J. Mol. Struct. 1248 (2022) 131488, cited by the author of work J. Mol. Struct. 1284 (2023) 135362, resolved the structure (CCDC 2226587; 2226587.cif,) using only the data on 2226587.cif into suggested P21/n space group (2226587_P21-n.cif); thus, lacking discrepancy with the ADDSYM test (<strong>Figures 2</strong> and <strong>3</strong>.)</p> <p>Consider 2226587_P21-n_res.txt, 2226587_P21-n.cif, and 2226587_P21-n_lst.txt files.</p> <p> </p> <p> </p> <p>Description of files:</p> <p>2226587.cif</p> <p>(Deposited to Cambridge crystallographic database [https://www.ccdc.cam.ac.uk/] structural solution of zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate (CCDC 2226587) as reported to M. Lutz, J. Mol. Struct. 1284 (2023) 135362).</p> <p> </p> <p>2226587_P21_checkcif</p> <p>(Checkcif data on structural solution of zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate (CCDC 2226587) as reported to M. Lutz, J. Mol. Struct. 1284 (2023) 135362.)</p> <p> </p> <p>2226587_P21-n.cif</p> <p>(<em>Crystallographic</em> information <em>file of </em>zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate resolved into P21/n space group by the author of the current contribution.)</p> <p> </p> <p>2226587_P21-n_res.txt</p> <p>(SHELX res file <em>of </em>zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate resolved into P21/n space group by the author of the current contribution; There remains unresolved: Q1 1 0.4226 0.5026 0.4999 11.00000 0.05 8.23.)</p> <p> </p> <p>2226587_P21-n_lst.txt</p> <p>(SHELX lst file <em>of </em>zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate resolved into P21/n space group by the author of the current contribution.)</p> <p> </p>
Structure Databases: Analysis and Augmentation of Guest-Host Interaction Energy Models as CHA and AEI Zeolite Crystallization Phase Predictors
<p>Structures and energies associated with the paper: Analysis and Augmentation of Guest-Host Interaction Energy Models as CHA and AEI Zeolite Crystallization Phase Predictors</p>
High-Pressure Single-Crystal Elasticity of Corundum: Implication for Multiple Seismic Structure of 660-km Discontinuity
<p>Here are the experimental data.</p>
Fig. 2. X-Ray crystal structures determined for 1,8,9,11,12,14–17,19,20 in Stimulation of insulin secretion by 5-methylcoumarins and its sulfur analogues isolated from Clutia lanceolata Forssk
Fig. 2. X-Ray crystal structures determined for 1,8,9,11,12,14–17,19,20. Atoms are shown as thermal ellipsoids drawn at the 50% probability level.
High-Pressure Single-Crystal Elasticity of Corundum: Implication for Multiple Seismic Structure of 660-km Discontinuity
<p>Here are the experimental data.</p>
Data from: Influence of the slight adjustment of oxides on the structural and physico-chemical properties of thin film transistor-liquid crystal display substrate glass
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Effect of substitution of Al2O3 and B2O3 for SiO2 on the structural and thermodynamic properties of cover glass for liquid crystal display
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Decolorization of crystal violet using nano-sized novel fluorite structure Ga2Zr2-xWxO7 photocatalyst under visible light irradiation
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Diffraction Images for the Crystal structure of CYP124 in complex with SQ109 (PDB ID: 6T0J)
<p>The archive contains <strong>2</strong> folders:</p> <p><strong>data</strong> contains 2400 raw X-ray diffraction images</p> <p><strong>proc</strong> contains input data for integration (XDS.INP and x[y]_geo_corr.CBF), integrated dataset (XDS_ASCII.HKL), input and output for scaling (XSCALE.INP and XSCALE.LP, respectively), scaled dataset: merged and not merged (scaled_merged.HKL and scaled_nonmerged.HKL, respectively) and structure factors with utilized R-free flags (f_obs.mtz)</p> <p>General information about the data collection:</p> <ol> <li>Beamline: ESRF ID23-1</li> <li>Detector: PILATUS 6M-F</li> <li>Flux: 3.2e+10 ph/sec</li> <li>Energy (Wavelength): 12.755 keV (0.9720 Å)</li> <li>Oscillation: 0.15<sup>o</sup></li> <li>Total range: 360<sup>o</sup></li> <li>Transmition: 8.0%</li> <li>Exposure time: 0.1 s</li> <li>Detector Distance: 155.00 mm</li> <li>Resolution (corner): 1.08 Å (0.93 Å)</li> </ol>
Data from: New Crystal Forms and Amorphous Phase of Sophoricoside: X-Ray Structures and Characterization
Sophoricoside, which is an isoflavone glycoside found in many plant species, has recently attracted attention because of its anti-fertility activity. One solvent-free form, two solvatomorphs and an amorphous phase of sophoricoside are reported for the first time. X-ray diffractometry, differential scanning calorimetry, thermal gravimetric analysis and Fourier-transform infrared spectroscopy were used to characterize the different forms. The results show that factors such as crystal symmetry, intermolecular arrangement, conformational flexibility, hydrogen-bonding interactions and solvent incorporation lead to different solid-state forms. An investigation of the transformations of the four forms showed that they can interconvert with each other under certain conditions. Amorphous phase and solvatomorphism were unstable but can improve the solubility of sophoricoside in water.
Data from: Thermal evolution of the crystal structure and phase transitions of KNbO3
The thermal evolution of the crystal structure and phase transitions of KNbO3 were investigated by high-temperature powder X-ray diffraction and Rietveld refinement of the diffraction data. Two phase transitions from orthorhombic (Amm2) to tetragonal (P4mm) and from tetragonal to cubic (Pm3 ̅m) were confirmed, both on heating and cooling. Both phase transtions are first order based on the observed hysteresis. The mixed displacive and order-disorder nature of the tetragonal to cubic transition is argued based on symmetry and apparent divergence of the atomic positions from pseudo-cubic values. The transition between the orthorhombic and tetragonal phase show no temperature-dependence for atomic positions and only thermal expansion of the unit cell parameters and is thus discussed in relation to a lattice dynamical instability.
Flow-induced periodic chiral structures in an achiral nematic liquid crystal
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Relating Crystal Structure to Surface Properties: A Study on Quercetin Solid Forms
<p>This dataset was used in the publication "Relating Crystal Structure to Surface Properties: A Study on Quercetin Solid Forms". In this work, the surface properties of two different quercetin solvates (quercetin dihydrate and quercetin DMSO solvate) were studied using molecular (synthonic) modeling and experimental techniques, including inverse gas chromatography (IGC) and contact angle measurements, to establish a relationship between crystal structure and surface properties. The attachment energy model was used to predict morphologies and calculate surface properties through the study of their growth synthons. The modeling results confirmed the surface chemistry anisotropy for the two forms. For quercetin dihydrate, the {010} facets were found to grow mainly by nonpolar offset quercetin–quercetin stacking interactions, thus being hydrophobic, while the {100} facets were expected to be hydrophilic, growing by a polar quercetin–water hydrogen bond. For QDMSO, the dominant facet {002} grows by a strong polar quercetin–quercetin hydrogen bonding interaction, while the second most dominant facet {011} grows by nonpolar π–π stacking interactions. Water contact angle measurements and IGC confirmed a greater overall surface hydrophilicity for QDMSO compared to QDH and demonstrated surface energy heterogeneity for both structures. This work shows how synthonic modeling can help in the prediction of the surface nature of crystalline particles and guide the choice of parameters that will determine the optimal crystal form and final morphology for targeted surface properties, for example, the choice of crystallization conditions, choice of solvent, or presence of additives or impurities, which can direct the crystallization of a specific crystal form or crystal shape.</p>
Crystal structure PDB 8PPS, dimeric RbdA EAL, diffraction data and processing
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
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DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
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