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Acta Cryst. (2013). A69, 140-150 [ doi:10.1107/S0108767312047150 ]
Structural constraints on the three-dimensional geometry of simple viruses: case studies of a new predictive tool
Acta Cryst. (2013). A69, 151-163 [ doi:10.1107/S0108767312047162 ]
From an affine extended icosahedral group towards a toolkit for viral architecture
Model prediction correlates well with the three-dimensional structure of hepatitis B virus.
Acta Cryst. (2013). B69, 1-16 [ doi:10.1107/S2052519212051366 ]
The charge-flipping algorithm in crystallography
Iteration paths of several dual-space algorithms for a convex consistent problem (upper panel) and non-convex inconsistent problem (lower panel). ER = error reduction, CF = charge flipping, DM = difference map, AAR = averaged alternating reflections, RAAR = relaxed averaged alternating reflections.
Acta Cryst. (2013). C69, 285-288 [ doi:10.1107/S0108270113003806 ]
Solid-state tautomeric structure and invariom refinement of a novel and potent HIV integrase inhibitor
Formula: C27H22F3N3O5HIV-1 integrase catalyzes the integration of viral DNA into human chromosomal DNA, which is the “point of no return” in an HIV infection. The conformation and tautomeric structure of a potent and novel integrase inhibitor with potential for HIV/AIDS therapeutics has been resolved. The electron-density distribution derived from invariom model scattering factors was a faithful mapping of the electron density in the crystal. The electrostatic potential of this molecule derived from the electron density could provide information on this molecule's ability to inhibit the activity of the integrase.
Acta Cryst. (2013). D69, 150-167 [ doi:10.1107/S0907444912044423 ]
Techniques, tools and best practices for ligand electron-density analysis and results from their application to deposited crystal structures
Missing density: extended glycosylations. The specific conformation of the last three -D-mannose moieties (A5–A7) of the extended branched glycosylation in PDB entry 3ib0 [Mir et al. (2009). Biophys. J. 97, 3178–3186] is unsupported by electron density in the structure of bovine lactotransferrin, while the first two sugar moieties (A3–A4) are clearly present. The 1.4 Å resolution mFo – DFc map contoured at +3 (green) was calculated after refining a model omitting the sugar moieties of the glycosylation site.
Acta Cryst. (2013). E69, o217 [ doi:10.1107/S1600536813000305 ]
A perspective view of the title compound, showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level and H atoms are shown as small spheres of arbitrary radii. Hydrogen bonds are drawn as dashed lines.
Acta Cryst. (2013). F69, 25-34 [ doi:10.1107/S1744309112044739 ]
The AEROPATH project targeting Pseudomonas aeruginosa: crystallographic studies for assessment of potential targets in early-stage drug discovery
Crystal structure of HemD from the pathogen Pseudomonas aeruginosa. The enzyme is located at a metabolic branching point leading to the biosynthesis of haem, sirohaem or vitamin B12.
J. Appl. Cryst. (2013). 46, 262-266 [ doi:10.1107/S0021889812042781 ]
An X-ray diffractometer coupled with diffuse reflectance infrared Fourier transform spectroscopy and gas chromatography for in situ and in operando characterization: an innovative analytical laboratory instrument
J. Synchrotron Rad. (2013). 20, 355-365 [ doi:10.1107/S090904951204856X ]
X-ray diffraction imaging of metal-oxide epitaxial tunnel junctions made by optical lithography: use of focused and unfocused X-ray beams
Schematics of the X-ray diffraction imaging experiment and the model sample used (epitaxial magnetic tunnel junction).
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