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Ralf W. Grosse-Kunstleve
Lawrence Berkeley National Laboratory
84Publications
34H-index
34.8kCitations
Publications 84
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#1Michał L. Chodkiewicz (University of Warsaw)H-Index: 2
#2Szymon Migacz (University of Warsaw)H-Index: 1
Last.Paulina M. Dominiak (University of Warsaw)H-Index: 20
view all 10 authors...
It has been recently established that the accuracy of structural parameters from X-ray refinement of crystal structures can be improved by using a bank of aspherical pseudoatoms instead of the classical spherical model of atomic form factors. This comes, however, at the cost of increased complexity of the underlying calculations. In order to facilitate the adoption of this more advanced electron density model by the broader community of crystallographers, a new software implementation called DiS...
1 CitationsSource
#1Johan HattneH-Index: 25
#2Nathaniel EcholsH-Index: 25
Last.Nicholas K. SauterH-Index: 36
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Corrigendum: Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers
1 CitationsSource
#1Johan HattneH-Index: 25
#2Nathaniel EcholsH-Index: 16
Last.Nicholas K. SauterH-Index: 36
view all 41 authors...
Nat. Methods 11, 545–548 (2014); published online 16 March 2014; corrected after print 3 June 2015 In the version of this article initially published, the authors claimed that with the tool cctbx.xfel, weak diffraction signals can be measured using fewer crystal specimens than are needed for the previously available program CrystFEL.
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#1Gábor BunkócziH-Index: 17
#2Airlie J. McCoyH-Index: 34
Last.Thomas C. TerwilligerH-Index: 60
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We describe a likelihood-based method for determining the substructure of anomalously scattering atoms in macromolecular crystals that allows successful structure determination by single-wavelength anomalous diffraction (SAD) X-ray analysis with weak anomalous signal. With the use of partial models and electron density maps in searches for anomalously scattering atoms, testing of alternative values of parameters and parallelized automated model-building, this method has the potential to extend t...
25 CitationsSource
#1Johan HattneH-Index: 25
#2Nathaniel EcholsH-Index: 16
Last.Nicholas K. SauterH-Index: 36
view all 41 authors...
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#2Li-Wei HungH-Index: 26
Last.Janet Kiholm SmithH-Index: 14
view all 10 authors...
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#1Johan Hattne (LBNL: Lawrence Berkeley National Laboratory)H-Index: 25
#2Nathaniel Echols (LBNL: Lawrence Berkeley National Laboratory)H-Index: 25
Last.Nicholas K. Sauter (LBNL: Lawrence Berkeley National Laboratory)H-Index: 36
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X-ray free-electron laser (XFEL) sources enable the use of crystallography to solve three-dimensional macromolecular structures under native conditions and without radiation damage. Results to date, however, have been limited by the challenge of deriving accurate Bragg intensities from a heterogeneous population of microcrystals, while at the same time modeling the X-ray spectrum and detector geometry. Here we present a computational approach designed to extract meaningful high-resolution signal...
101 CitationsSource
#1Johan HattneH-Index: 25
Last.Nicholas K. SauterH-Index: 36
view all 41 authors...
Source
#1Nicholas K. Sauter (LBNL: Lawrence Berkeley National Laboratory)H-Index: 36
#2Johan Hattne (LBNL: Lawrence Berkeley National Laboratory)H-Index: 25
Last.Nathaniel Echols (LBNL: Lawrence Berkeley National Laboratory)H-Index: 25
view all 4 authors...
Current pixel-array detectors produce diffraction images at extreme data rates (of up to 2 TB h−1) that make severe demands on computational resources. New multiprocessing frameworks are required to achieve rapid data analysis, as it is important to be able to inspect the data quickly in order to guide the experiment in real time. By utilizing readily available web-serving tools that interact with the Python scripting language, it was possible to implement a high-throughput Bragg-spot analyzer (...
67 CitationsSource
#1Jan Kern (LBNL: Lawrence Berkeley National Laboratory)H-Index: 32
#2Roberto Alonso-Mori (SLAC National Accelerator Laboratory)H-Index: 32
Last.Junko Yano (LBNL: Lawrence Berkeley National Laboratory)H-Index: 48
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Intense femtosecond x-ray pulses produced at the Linac Coherent Light Source (LCLS) were used for simultaneous x-ray diffraction (XRD) and x-ray emission spectroscopy (XES) of microcrystals of photosystem II (PS II) at room temperature. This method probes the overall protein structure and the electronic structure of the Mn4CaO5 cluster in the oxygen-evolving complex of PS II. XRD data are presented from both the dark state (S1) and the first illuminated state (S2) of PS II. Our simultaneous XRD-...
261 CitationsSource
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