scholarly journals Enhancing Phase Mapping for High-throughput X-ray Diffraction Experiments using Fuzzy Clustering

2021 ◽  
Author(s):  
Dipendra Jha ◽  
K. Narayanachari ◽  
Ruifeng Zhang ◽  
Denis Keane ◽  
Wei-keng Liao ◽  
...  
Keyword(s):  
High Throughput ◽  
Fuzzy Clustering ◽  
X Ray Diffraction ◽  
X Ray ◽  
Phase Mapping

scholarly journals High Throughput Quantitative Phase Mapping Using Synchrotron X-Ray Diffraction

2016 ◽  
Vol 22 (S3) ◽  
pp. 86-87
Author(s):  
Jae-Hyuk Her ◽  
Yan Gao ◽  
Erik Jezek ◽  
Job Rijssenbeek ◽  
Zhong ◽  
...  
Keyword(s):  
High Throughput ◽  
X Ray Diffraction ◽  
X Ray ◽  
Quantitative Phase ◽  
Phase Mapping

scholarly journals Advances in the Use of Microfluidics to Study Crystallization Fundamentals

2019 ◽  
Vol 10 (1) ◽  
pp. 59-83 ◽  
Author(s):  
Nadine Candoni ◽  
Romain Grossier ◽  
Mehdi Lagaize ◽  
Stéphane Veesler
Keyword(s):  
Phase Diagram ◽  
Diffraction Analysis ◽  
High Throughput ◽  
Concentration Measurement ◽  
Ultraviolet Spectroscopy ◽  
X Ray Diffraction ◽  
Chemical Library ◽  
Microfluidic Platform ◽  
X Ray ◽  
Phase Diagram Determination

This review compares droplet-based microfluidic systems used to study crystallization fundamentals in chemistry and biology. An original high-throughput droplet-based microfluidic platform is presented. It uses nanoliter droplets, generates a chemical library, and directly solubilizes powder, thus economizing both material and time. It is compatible with all solvents without the need for surfactant. Its flexibility permits phase diagram determination and crystallization studies (screening and optimizing experiments) and makes it easy to use for nonspecialists in microfluidics. Moreover, it allows concentration measurement via ultraviolet spectroscopy and solid characterization via X-ray diffraction analysis.

scholarly journals High-Throughput Crystallization Pipeline at the Crystallography Core Facility of the Institut Pasteur

Molecules ◽  
2019 ◽  
Vol 24 (24) ◽  
pp. 4451 ◽  
Author(s):  
Patrick Weber ◽  
Cédric Pissis ◽  
Rafael Navaza ◽  
Ariel E. Mechaly ◽  
Frederick Saul ◽  
...  
Keyword(s):  
High Throughput ◽  
Sequence Data ◽  
Data Bank ◽  
Whole Genome Sequence ◽  
Whole Genome ◽  
X Ray Diffraction ◽  
Sequencing Technology ◽  
X Ray ◽  
Set Up ◽  
General User

The availability of whole-genome sequence data, made possible by significant advances in DNA sequencing technology, led to the emergence of structural genomics projects in the late 1990s. These projects not only significantly increased the number of 3D structures deposited in the Protein Data Bank in the last two decades, but also influenced present crystallographic strategies by introducing automation and high-throughput approaches in the structure-determination pipeline. Today, dedicated crystallization facilities, many of which are open to the general user community, routinely set up and track thousands of crystallization screening trials per day. Here, we review the current methods for high-throughput crystallization and procedures to obtain crystals suitable for X-ray diffraction studies, and we describe the crystallization pipeline implemented in the medium-scale crystallography platform at the Institut Pasteur (Paris) as an example.

A reliable methodology for high throughput identification of a mixture of crystallographic phases from powder X-ray diffraction data

CrystEngComm ◽  
2008 ◽  
Vol 10 (10) ◽  
pp. 1321 ◽  
Author(s):  
Laurent Allan Baumes ◽  
Manuel Moliner ◽  
Nicolas Nicoloyannis ◽  
Avelino Corma
Keyword(s):  
High Throughput ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Gentle, fast and effective crystal soaking by acoustic dispensing

2017 ◽  
Vol 73 (3) ◽  
pp. 246-255 ◽  
Author(s):  
Patrick M. Collins ◽  
Jia Tsing Ng ◽  
Romain Talon ◽  
Karolina Nekrosiute ◽  
Tobias Krojer ◽  
...  
Keyword(s):  
High Throughput ◽  
Solvent Tolerance ◽  
X Ray Diffraction ◽  
Binding Studies ◽  
Structure Based Drug Design ◽  
X Ray ◽  
Active Structure ◽  
Droplet Ejection ◽  
Lysine Demethylase ◽  
Positional Precision

The steady expansion in the capacity of modern beamlines for high-throughput data collection, enabled by increasing X-ray brightness, capacity of robotics and detector speeds, has pushed the bottleneck upstream towards sample preparation. Even in ligand-binding studies using crystal soaking, the experiment best able to exploit beamline capacity, a primary limitation is the need for gentle and nontrivial soaking regimens such as stepwise concentration increases, even for robust and well characterized crystals. Here, the use of acoustic droplet ejection for the soaking of protein crystals with small molecules is described, and it is shown that it is both gentle on crystals and allows very high throughput, with 1000 unique soaks easily performed in under 10 min. In addition to having very low compound consumption (tens of nanolitres per sample), the positional precision of acoustic droplet ejection enables the targeted placement of the compound/solvent away from crystals and towards drop edges, allowing gradual diffusion of solvent across the drop. This ensures both an improvement in the reproducibility of X-ray diffraction and increased solvent tolerance of the crystals, thus enabling higher effective compound-soaking concentrations. The technique is detailed here with examples from the protein target JMJD2D, a histone lysine demethylase with roles in cancer and the focus of active structure-based drug-design efforts.

scholarly journals An approach to high-throughput X-ray diffraction analysis of combinatorial polycrystalline thin film libraries

2009 ◽  
Vol 42 (2) ◽  
pp. 174-178 ◽  
Author(s):  
S. Roncallo ◽  
O. Karimi ◽  
K. D. Rogers ◽  
D. W. Lane ◽  
S. A. Ansari
Keyword(s):  
High Throughput ◽  
Lattice Parameter ◽  
Scattering Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Raster Scanning ◽  
Area Detector ◽  
Large Numbers ◽  
Potential Applications ◽  
Compositional Gradients

With the demand for higher rates of discovery in the materials field, characterization techniques that are capable of rapidly and reliably surveying the characteristics of large numbers of samples are essential. A chemical combinatorial approach using thin films can provide detailed phase diagrams without the need to produce multiple, individual samples. This is achieved with compositional gradients forming high-density libraries. Conventional raster scanning of chemical or structural probes is subsequently used to interrogate the libraries. A new, alternative approach to raster scanning is introduced to provide a method of high-throughput data collection and analysis using an X-ray diffraction probe. Libraries are interrogated with an extended X-ray source and the scattering data collected using an area detector. A simple technique of `partitioning' this scattering distribution enables determination of information comparable to conventional raster scanned results but in a dramatically reduced collection time. The technique has been tested using synthetic X-ray scattering distributions and those obtained from contrived samples. In all cases, the partitioning algorithm is shown to be robust and to provide reliable data; discrimination along the library principal axis is shown to be ∼500 µm and the lattice parameter resolution to be ∼10−3 Å mm−1. The limitations of the technique are discussed and future potential applications described.

scholarly journals On-the-Fly Data Assessment for High-Throughput X-ray Diffraction Measurements

2017 ◽  
Vol 19 (6) ◽  
pp. 377-385 ◽  
Author(s):  
Fang Ren ◽  
Ronald Pandolfi ◽  
Douglas Van Campen ◽  
Alexander Hexemer ◽  
Apurva Mehta
Keyword(s):  
High Throughput ◽  
X Ray Diffraction ◽  
X Ray ◽  
Data Assessment
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