J. Appl. Cryst.の発刊に際して
10 Mar 1970-Vol. 12, Iss: 1, pp 1-1
About: The article was published on 1970-03-10 and is currently open access. It has received 8159 citations till now.
Citations
More filters
TL;DR: Although progress is being made, the understanding of radiation damage is far from complete and methods for recognizing the damage and treating the data are being made available but they are still at an early stage of development.
Abstract: Interest in radiation damage is growing rapidly owing to the surge in macromolecular crystallography experiments carried out at modern brilliant synchrotron macromolecular crystallography beamlines. Work on the characterization of radiation damage in cryocooled protein crystals is starting to have some impact on our understanding of the problem and of how damage might be affecting both the process of structure solution and the actual structure obtained. A brief review of the most recent developments is given together with an assessment of the remaining problems. Although progress is being made, the understanding of radiation damage is far from complete. Methods for recognizing the damage and treating the data are being made available but they are still at an early stage of development.
124 citations
Cites background from "J. Appl. Cryst.の発刊に際して"
...The dose absorbed by the crystal can be computed to a reasonable degree of accuracy from a knowledge of the incident-beam conditions (flux density, energy, shape and size) and the crystal constituents (Murray et al., 2004)....
[...]
TL;DR: Phenylenediamine bis(phenolate) binds in the reduced dianionic form to titanium and zirconium alkoxides giving either mononuclear or bridging dinuclear complexes depending on the metal precursors.
124 citations
TL;DR: The basis-forbidden Si 200 and Si 222 reflections are investigated in detail as a function of the in-plane sample orientation Φ and the divergence perpendicular to the diffraction plane of the used diffractometer.
Abstract: The occurrence of the basis-forbidden Si 200 and Si 222 reflections in specular X-ray diffraction ω–2Θ scans is investigated in detail as a function of the in-plane sample orientation Φ. This is done for two different diffractometer types with low and high angular divergence perpendicular to the diffraction plane. It is shown that the reflections appear for well defined conditions as a result of multiple diffraction, and not only do the obtained peaks vary in intensity but additional features like shoulders or even subpeaks may occur within a 2Θ range of about ±2.5°. This has important consequences for the detection and verification of layer peaks in the corresponding angular range.
124 citations
Cites background from "J. Appl. Cryst.の発刊に際して"
...For the theoretical description of this phenomenon, also known under the German word Umweganregung, see for example Rossmanith (2000) and references therein....
[...]
TL;DR: Viscous sample delivery that decreases the net protein consumed in serial femtosecond crystallography is described, which has a low background, is compatible with membrane proteins and can be used at a wide range of temperatures.
123 citations
Cites methods from "J. Appl. Cryst.の発刊に際して"
...The 513 848 detector readouts were background-corrected and the hits were filtered out using Cheetah (Barty et al., 2014), yielding 41 100 diffraction patterns that contained 25 or more Bragg spots (an average hit rate of 8%)....
[...]
TL;DR: In this article, the orientation distribution function (ODF) is extracted from multiple neutron time-of-flight histograms using the full-pattern analysis first described by Rietveld.
Abstract: In this paper we describe the capabilities for texture measurements of the new neutron time-offlight diffractometer HIPPO at the Los Alamos Neutron Science Center (LANSCE). The orientation distribution function (ODF) is extracted from multiple neutron time-of-flight histograms using the full-pattern analysis first described by Rietveld. Both, the well-established description of the ODF using spherical harmonics functions and the WIMV method, more recently introduced for the analysis of time-of-flight data, are available to routinely derive the ODF from HIPPO data. At ambient conditions, total count time of less than one hour is ample to collect sufficient data for texture analysis in most cases. The large sample throughput for texture measurements at ambient conditions possible with HIPPO requires a robust and reliable, semiautomated data analysis. HIPPO’s unique capabilities to measure large quantities of ambient condition samples and to measure texture at temperature and uni-axial stress are described. Examples for all types of texture measurements are given.
121 citations
Cites result from "J. Appl. Cryst.の発刊に際して"
...In a texture round-robin, the great reliability of neutron texture measurement was established by measurement of an identical sample at various facilities in the world and comparison the results [1]....
[...]
References
More filters
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.
Abstract: The Protein Data Bank (PDB; http://www.rcsb.org/pdb/ ) is the single worldwide archive of structural data of biological macromolecules. This paper describes the goals of the PDB, the systems in place for data deposition and access, how to obtain further information, and near-term plans for the future development of the resource.
34,239 citations
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
Abstract: The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as `a CIF') containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.
28,425 citations
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.
Abstract: 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. The map-fitting tools are available as a stand-alone package, distributed as `Coot'.
27,505 citations
TL;DR: The PHENIX software for macromolecular structure determination is described and its uses and benefits are described.
Abstract: Macromolecular X-ray crystallography is routinely applied to understand biological processes at a molecular level. However, significant time and effort are still required to solve and complete many of these structures because of the need for manual interpretation of complex numerical data using many software packages and the repeated use of interactive three-dimensional graphics. PHENIX has been developed to provide a comprehensive system for macromolecular crystallographic structure solution with an emphasis on the automation of all procedures. This has relied on the development of algorithms that minimize or eliminate subjective input, the development of algorithms that automate procedures that are traditionally performed by hand and, finally, the development of a framework that allows a tight integration between the algorithms.
18,531 citations
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.
Abstract: Phaser is a program for phasing macromolecular crystal structures by both molecular replacement and experimental phasing methods. The novel phasing algorithms implemented in Phaser have been developed using maximum likelihood and multivariate statistics. For molecular replacement, the new algorithms have proved to be significantly better than traditional methods in discriminating correct solutions from noise, and for single-wavelength anomalous dispersion experimental phasing, the new algorithms, which account for correlations between F+ and F−, give better phases (lower mean phase error with respect to the phases given by the refined structure) than those that use mean F and anomalous differences ΔF. One of the design concepts of Phaser was that it be capable of a high degree of automation. To this end, Phaser (written in C++) can be called directly from Python, although it can also be called using traditional CCP4 keyword-style input. Phaser is a platform for future development of improved phasing methods and their release, including source code, to the crystallographic community.
17,755 citations