Electron density of a new EGFR Tyrokinase-inhibitor at 100 K, consideration of different models

AbstractThe electron density (ED) of a substituted 4-(indol-3-yl)-quinazoline, a newly developed anti-cancer drug, was determined from a high resolution X-ray data set measured at 100 K using synchrotron radiation. Because the structure contains a chlorine atom, which has a diffuse outer electron shell and is therefore beyond standard modeling, the influence of the model on the bond topological and atomic properties was studied following Bader's approach of ‘Atoms In Molecules’ (AIM). The expansion/contraction parameters

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A First Experimental Electron Density Study on a C70 Fullerene: (C70C2F5)10

Zeitschrift für Naturforschung B ◽

10.1515/znb-2010-0101 ◽

2010 ◽

Vol 65 (1) ◽

pp. 1-7 ◽

Cited By ~ 2

Author(s):

Roman Kalinowski ◽

Manuela Weber ◽

Sergey I. Troyanov ◽

Carsten Paulmann ◽

Peter Luger

Keyword(s):

High Resolution ◽

Electron Density ◽

Theoretical Calculations ◽

Asymmetric Unit ◽

Data Set ◽

X Ray ◽

Atomic Properties ◽

Density Methods ◽

Experimental Electron Density ◽

Density Study

The electron density of the C70 fullerene C70(C2F5)10 was determined from a high-resolution X-ray data set measured with synchrotron radiation (beamline F1 of Hasylab/DESY, Germany) at a temperature of 100 K. With 140 atoms in the asymmetric unit this fullerene belongs to the largest problems examined until now by electron density methods. Using the QTAIM formalism quantitative bond topological and atomic properties have been derived and compared with the results of theoretical calculations on the title compound and on free C70

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Charge Density of L-Alanyl-glycyl-L-alanine Based on X-Ray Data Collection Periods from 4 to 130 Hours

Zeitschrift für Naturforschung B ◽

10.1515/znb-2007-0512 ◽

2007 ◽

Vol 62 (5) ◽

pp. 696-704 ◽

Cited By ~ 5

Author(s):

Diana Förster ◽

Armin Wagner ◽

Christian B. Hübschle ◽

Carsten Paulmann ◽

Peter Luger

Keyword(s):

Synchrotron Radiation ◽

Low Temperature ◽

Charge Density ◽

Data Sets ◽

Data Set ◽

X Ray ◽

Atomic Properties ◽

Multipole Refinement ◽

Refinement Strategy ◽

Experimental Charge Density

Abstract The charge density of the tripeptide L-alanyl-glycyl-L-alanine was determined from three X-ray data sets measured at different experimental setups and under different conditions. Two of the data sets were measured with synchrotron radiation (beamline F1 of Hasylab/DESY, Germany and beamline X10SA of SLS, Paul-Scherer-Institute, Switzerland) at temperatures around 100 K while a third data set was measured under home laboratory conditions (MoKα radiation) at a low temperature of 20 K. The multipole refinement strategy to derive the experimental charge density was the same in all cases, so that the obtained charge density properties could directly be compared. While the general analysis of the three data sets suggested a small preference for one of the synchrotron data sets (Hasylab F1), a comparison of topological and atomic properties gave in no case an indication for a preference of any of the three data sets. It follows that even the 4 h data set measured at the SLS performed equally well compared to the data sets of substantially longer exposure time.

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A synchrotron X-ray study of the electron density in C-type rare earth oxides

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768195013371 ◽

1996 ◽

Vol 52 (3) ◽

pp. 414-422 ◽

Cited By ~ 46

Author(s):

E. N. Maslen ◽

V. A. Streltsov ◽

N. Ishizawa

Keyword(s):

Heavy Metal ◽

Rare Earth ◽

Electron Density ◽

Approximate Symmetry ◽

Data Set ◽

X Ray ◽

Metal Atoms ◽

Structure Factors ◽

Deformation Electron Density ◽

Synthetic Crystals

Structure factors for small synthetic crystals of the C-type rare earth (RE) sesquioxides Y2O3, Dy2O3 and Ho2O3 were measured with focused λ = 0.7000 (2) Å, synchrotron X-radiation, and for Ho2O3 were re-measured with an MoKα (λ = 0.71073 Å) source. Approximate symmetry in the deformation electron density (Δρ) around a RE atom with pseudo-octahedral O coordination matches the cation geometry. Interactions between heavy metal atoms have a pronounced effect on the Δρ map. The electron-density symmetry around a second RE atom is also perturbed significantly by cation–anion interactions. The compounds magnetic properties reflect this complexity. Space group Ia{\bar 3}, cubic, Z = 16, T = 293 K: Y2O3, Mr = 225.82, a = 10.5981 (7) Å, V = 1190.4 (2) Å3, Dx = 5.040 Mg m−3, μ 0.7 = 37.01 mm−1, F(000) = 1632, R = 0.067, wR = 0.067, S = 9.0 (2) for 1098 unique reflections; Dy2O3, Mr = 373.00, a = 10.6706 (7) Å, V = 1215.0 (2) Å3, Dx = 8.156 Mg m−3, μ 0.7 = 44.84 mm−1, F(000) = 2496, R = 0.056, wR = 0.051, S = 7.5 (2) for 1113 unique reflections; Ho2O3, Mr = 377.86, a = 10.606 (2) Å, V = 1193.0 (7) Å3, Dx = 8.415 Mg m−3, μ 0.7 = 48.51 mm−1 F(000) = 2528, R = 0.072, wR = 0.045, S = 9.2 (2) for 1098 unique reflections of the synchrotron data set.

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High resolution X-ray analysis of a proximal human femur with synchrotron radiation and an innovative linear detector

IEEE Symposium Conference Record Nuclear Science 2004. ◽

10.1109/nssmic.2004.1466398 ◽

2005 ◽

Author(s):

M. Bettuzzi ◽

R. Brancaccio ◽

F. Casali ◽

S. Cornacchia ◽

E. Di Nicola ◽

...

Keyword(s):

High Resolution ◽

Synchrotron Radiation ◽

X Ray ◽

Linear Detector ◽

Human Femur

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Applications of High-Resolution Powder X-Ray Diffraction

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.130.7 ◽

2007 ◽

Vol 130 ◽

pp. 7-14 ◽

Cited By ~ 4

Author(s):

Andrew N. Fitch

Keyword(s):

High Resolution ◽

Synchrotron Radiation ◽

Powder Diffraction ◽

X Rays ◽

X Ray Diffraction ◽

Crystalline Materials ◽

X Ray ◽

Structural Characterisation ◽

Pdf Analysis

The highly-collimated, intense X-rays produced by a synchrotron radiation source can be harnessed to build high-resolution powder diffraction instruments with a wide variety of applications. The general advantages of using synchrotron radiation for powder diffraction are discussed and illustrated with reference to the structural characterisation of crystalline materials, atomic PDF analysis, in-situ and high-throughput studies where the structure is evolving between successive scans, and the measurement of residual strain in engineering components.

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Insight into the Electron Density Distribution in an O,N-Heterocyclic Stannylene by High-Resolution X-ray Diffraction Analysis

European Journal of Inorganic Chemistry ◽

10.1002/ejic.201801383 ◽

2019 ◽

Vol 2019 (6) ◽

pp. 875-884 ◽

Cited By ~ 6

Author(s):

Maxim G. Chegerev ◽

Alexandr V. Piskunov ◽

Kseniya V. Tsys ◽

Andrey G. Starikov ◽

Klaus Jurkschat ◽

...

Keyword(s):

High Resolution ◽

Density Distribution ◽

Diffraction Analysis ◽

Electron Density ◽

Electron Density Distribution ◽

X Ray Diffraction ◽

X Ray ◽

Insight Into

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Expression, purification, crystallization and preliminary X-ray analysis of tannase fromLactobacillus plantarum

Acta Crystallographica Section F Structural Biology and Crystallization Communications ◽

10.1107/s1744309113006143 ◽

2013 ◽

Vol 69 (4) ◽

pp. 456-459 ◽

Cited By ~ 6

Author(s):

Mingbo Wu ◽

Xiaohong Peng ◽

Hua Wen ◽

Qin Wang ◽

Qianming Chen ◽

...

Keyword(s):

Synchrotron Radiation ◽

Gallic Acid ◽

Diffusion Method ◽

Ester Bond ◽

Asymmetric Unit ◽

Data Set ◽

X Ray ◽

Vapour Diffusion ◽

Serine Esterases ◽

Hydrolysis Of

Tannase catalyses the hydrolysis of the galloyl ester bond of tannins to release gallic acid. It belongs to the serine esterases and has wide applications in the food, feed, beverage, pharmaceutical and chemical industries. The tannase fromLactobacillus plantarumwas cloned, expressed and purified. The protein was crystallized by the sitting-drop vapour-diffusion method with microseeding. The crystals belonged to space groupP1, with unit-cell paramtersa= 46.5,b= 62.8,c= 83.8 Å, α = 70.4, β = 86.0, γ = 79.4°. Although the enzyme exists mainly as a monomer in solution, it forms a dimer in the asymmetric unit of the crystal. The crystals diffracted to beyond 1.60 Å resolution using synchrotron radiation and a complete data set was collected to 1.65 Å resolution.

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