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.
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TL;DR: The relative impact of various types of measurement uncertainties on different stages of structure determination and the treatment of errors is analyzed.
Abstract: This article analyzes the relative impact of various types of measurement uncertainties on different stages of structure determination. The treatment of errors is an important part of the experimental process and becomes critical when data quality is barely sufficient to solve and/or answer detailed questions about the structure. The sources and types of experimental errors are described and methods of minimizing their impact are discussed. Practical calculations of sigma estimates in DENZO and SCALEPACK are presented.
61 citations
Cites background from "J. Appl. Cryst.の発刊に際して"
...They can be recognized during the analysis of symmetry-related observations by differing from other measurements much more than expected from the estimates of experimental errors (Blessing, 1997)....
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...The following three categories of systematic effects can be corrected for by more elaborate data analysis....
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TL;DR: Developpements concernant la chimie des composes ioniques MO 3, MO 2 et M 2 O 2, M=metal alcalin. Preparation, structure cristalline et etude des proprietes magnetiques sur des monocristaux
60 citations
TL;DR: Recent advances in the crystallography of metal–organic frameworks (MOFs) are reviewed, including crystal growth, structural elucidation, in-situ and non-ambient crystallography.
60 citations
Cites methods from "J. Appl. Cryst.の発刊に際して"
...The structural solution of MOFs without any previous information has been reported using the application of direct methods to powder data, notably in the case of UiO-66 (Cavka et al., 2008), which was solved by direct methods implemented in the program EXPO (Altomare et al., 2013) using highquality data collected with synchrotron radiation....
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...…previous information has been reported using the application of direct methods to powder data, notably in the case of UiO-66 (Cavka et al., 2008), which was solved by direct methods implemented in the program EXPO (Altomare et al., 2013) using highquality data collected with synchrotron radiation....
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TL;DR: A new rearranged spongian diterpene, darwinolide, has been isolated from the Antarctic Dendroceratid sponge Dendrilla membranosa and displays 4-fold selectivity against the biofilm phase of methicillin-resistant Staphylococcus aureus compared to the planktonic phase.
60 citations
TL;DR: The Reverse Monte Carlo (RMC) modeling scheme, designed to probe the local structural and thermal disorder in crystalline materials by fitting the wavelet transform of the EXAFS signal, is presented.
60 citations
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References
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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.
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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.
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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.
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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