Citations
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Polarizable atomic multipole X-ray refinement: application to peptide crystals.
Michael J. Schnieders,Timothy D. Fenn,Timothy D. Fenn,Vijay S. Pande,Axel T. Brunger,Axel T. Brunger +5 more
TL;DR: A method to accelerate the computation of structure factors from an electron density described by anisotropic and aspherical atomic form factors via fast Fourier transformation is described for the first time.
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Structural effects of radiation damage and its potential for phasing.
TL;DR: Results obtained with ACORN suggest that the contribution originating from the partial structure may play an important role in phasing even at less than atomic resolution.
Journal ArticleDOI
Diamond beamline I07: a beamline for surface and interface diffraction.
TL;DR: A beamline is described for grazing-incidence X-ray diffraction at Diamond Light Source that houses two experimental hutches with a large multi-circle diffractometer on which a wide variety of sample environments can be mounted to enable in situ studies of molecular beam epitaxy.
Journal ArticleDOI
Effect of the Molecular Weight of AB Diblock Copolymers on the Lamellar Orientation in Thin Films: Theory and Experiment
Igor I. Potemkin,Igor I. Potemkin,Peter Busch,Detlef-M. Smilgies,Dorthe Posselt,Christine M. Papadakis +5 more
TL;DR: In this paper, a theoretical explanation of the parallel and perpendicular lamellar orientations in free surface films of symmetric polystyrene-block polybutadiene diblock copolymers on silicon substrates was proposed.
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Scanning X-ray spectrometer for high-resolution Compton profile measurements at ESRF
Pekka Suortti,Thomas Buslaps,Pablo Fajardo,Veijo Honkimäki,M. Kretzschmer,U. Lienert,J. E. McCarthy,Michel Renier,Abhay Shukla,Th. Tschentscher,T. Meinander +10 more
TL;DR: A scanning-type crystal spectrometer for high-resolution Compton profile measurements has been constructed at the High Energy Inelastic Scattering Beamline (ID15B) of the ESRF.
References
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Journal ArticleDOI
The Protein Data Bank
Helen M. Berman,John D. Westbrook,Zukang Feng,Gary L. Gilliland,Talapady N. Bhat,Helge Weissig,Ilya N. Shindyalov,Philip E. Bourne +7 more
TL;DR: The goals of the PDB are described, the systems in place for data deposition and access, how to obtain further information and plans for the future development of the resource are described.
Journal ArticleDOI
Crystal structure refinement with SHELXL
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
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Coot: model-building tools for molecular graphics.
Paul Emsley,Kevin Cowtan +1 more
TL;DR: CCP4mg is a project that aims to provide a general-purpose tool for structural biologists, providing tools for X-ray structure solution, structure comparison and analysis, and publication-quality graphics.
Journal ArticleDOI
PHENIX: a comprehensive Python-based system for macromolecular structure solution
Paul D. Adams,Paul D. Adams,Pavel V. Afonine,Gábor Bunkóczi,Vincent B. Chen,Ian W. Davis,Nathaniel Echols,Jeffrey J. Headd,Li-Wei Hung,Gary J. Kapral,Ralf W. Grosse-Kunstleve,Airlie J. McCoy,Nigel W. Moriarty,Robert D. Oeffner,Randy J. Read,David S. Richardson,Jane S. Richardson,Thomas C. Terwilliger,Peter H. Zwart +18 more
TL;DR: The PHENIX software for macromolecular structure determination is described and its uses and benefits are described.
Journal ArticleDOI
Phaser crystallographic software
Airlie J. McCoy,Ralf W. Grosse-Kunstleve,Paul D. Adams,Martyn Winn,Laurent C. Storoni,Randy J. Read +5 more
TL;DR: A description is given of Phaser-2.1: software for phasing macromolecular crystal structures by molecular replacement and single-wavelength anomalous dispersion phasing.