227 Works

4NSJ_Carboplatin_pH7.5

Simon Tanley
Carboplatin is a second-generation platinum anticancer agent used for the treatment of a variety of cancers. Previous X-ray crystallographic studies of carboplatin binding to histidine (in hen egg-white lysozyme; HEWL) showed the partial conversion of carboplatin to cisplatin owing to the high NaCl concentration used in the crystallization conditions. HEWL co-crystallizations with carboplatin in NaBr conditions have now been carried out to confirm whether carboplatin converts to the bromine form and whether this takes place...

Biome-BGC GLUE 1.3

Péter Ittzés, Ferenc Horváth, Dóra Krasser, Zoltán Barcza & Laura Dobor
Biome-BGC is working with a lots of ‘a priori’ unknown and hard to obtain model parameters. Therefore the parameterization is a critical step of using the model. Parameteres can be estimated using inverse calibration techniques based on measurement data, which means that the model is being calibrated. Measurement data have to be collected with respect to the model in order to compare them. Comparison is based on misfit measure (e.g. a sort of likelihood value),...

Advanced Modelling of Smart Distribution Networks Using OpenDSS

Luis F. Ochoa & Jairo Quiros
Tutorial presented at the IEEE PES Innovative Smart Grid Technologies (ISGT) Latin America 2015.

Effects of quantum well growth temperature on the recombination efficiency of InGaN/GaN multiple quantum wells that emit in th egreen and blue spectral regions

Simon Hammersley, Philip Dawson, Menno Kappers, Fabien Massabuau, Suman-Lata Sahonta, Rachel Oliver & Colin Humphreys
InGaN-based light emitting diodes and multiple quantum wells designed to emit in the green spectral region exhibit, in general, lower internal quantum efficiencies than their blue-emitting counter parts, a phenomenon referred to as the “green gap”. One of the main differences between green-emitting and blue-emitting samples is that the QW growth temperature is lower than for structures designed to emit at longer wavelengths, in order to reduce the effects of In desorption. In this paper,...

HEWL_cis_carb_mixture_RT_dataset4

Simon Tanley
The anticancer agents cisplatin and carboplatin bind to histidine in a protein. This crystal structure study at data-collection temperatures of 100 and 300 K examines their relative binding affinities to a histidine side chain and the effect of a high X-ray radiation dose of up to 1.8 MGy on the stability of the subsequent protein-Pt adducts. Cisplatin binding is visible at the histidine residue, but carboplatin binding is not. Five refined X-ray crystal structures are...

Temperature distribution in protected steel section supporting a concrete slab on top

D. Podolski
This paper presents the results of an analysis of 64 fire test results to assess accuracy of EN 1994-1-2 [1] for calculating temperature distribution within protected steel section supporting concrete slab on top. Temperature differences between the web and the lower flange of a number of Universal Beam (UB) sections were obtained from commercial fire resistance tests under the standard cellulosic fire temperature-time curve. The results of this analysis indicate that regardless of the depth...

HEWL_cisplatin_aq_paratone

Simon Tanley
The archiving of raw diffraction images data is the focus of an IUCr Diffraction Data Deposition Working Group (see http://forums.iucr.org/ ). Experience in archiving and sharing of raw diffraction images data in collaboration between Manchester and Utrecht Universities, studying the binding of the important anti-cancer agents, cisplatin and carboplatin to histidine in a protein, has recently been published. Subsequently, these studies have been expanded due to further analyses of each data set of raw diffraction...

Electronic Structure of a Mixed-Metal Fluoride-Centered Triangle Complex: A Potential Qubit Component

James P. S. Walsh, Sarah B. Meadows, Alberto Ghirri, Fabrizio Moro, Martin Jennings, William F. Smith, Darren M. Graham, Takumi Kihara, Hiroyuki Nojiri, Iñigo J. Vitorica-Yrezabal, Grigore A. Timco, David Collison, Eric J. L. McInnes & Richard E. P. Winpenny
A novel fluoride-centered carboxylate triangular-bridged complex, [Ni2Cr(μ3-F)(O2CtBu)6(HO2CtBu)3] (1), is reported. Simple post-synthetic substitution of the terminal pivalic acids in 1 with pyridine and 4-methylpyridine led to the isolation of [Ni2Cr(μ3-F)(O2CtBu)6(C5H5N)3] (2), and [Ni2Cr(μ3-F)(O2CtBu)6((4-CH3)C5H4N)3] (3). Structural and magnetic characterization carried out on the series reveals a dominating antiferromagnetic interaction between the nickel and chromium centers leading to an S = 1/2 ground state with a very unusual geff = 2.48.

4NSI_Carboplatin_pH5.6

Simon Tanley
Carboplatin is a second-generation platinum anticancer agent used for the treatment of a variety of cancers. Previous X-ray crystallographic studies of carboplatin binding to histidine (in hen egg-white lysozyme; HEWL) showed the partial conversion of carboplatin to cisplatin owing to the high NaCl concentration used in the crystallization conditions. HEWL co-crystallizations with carboplatin in NaBr conditions have now been carried out to confirm whether carboplatin converts to the bromine form and whether this takes place...

HEWL_cisplatin_NAG_DMSO_RT_7months prolonged chemical storage

Simon Tanley
The anticancer complexes cisplatin and carboplatin are known to bind to both the N and the N atoms of His15 of hen egg-white lysozyme (HEWL) in the presence of dimethyl sulfoxide (DMSO). However, neither binds in aqueous media after 4 d of crystallization and crystal growth, suggesting that DMSO facilitates cisplatin/carboplatin binding to the N atoms of His15 by an unknown mechanism. Crystals of HEWL cocrystallized with cisplatin in both aqueous and DMSO media, of...

Microbial Metagenomic Trait Calculation and Statistical Analysis Workflow

Renzo Kottmann & Antonio Fernandez-Guerra
This workflow calculates the microbial traits of your metagenome and retrieves additional traits data from the Microbial Metagenomic Trait Database http://mb3is.megx.net/mg-traits. The list of traits: - GC content - Variance of GC content - Dinucleotides - Number of rRNA - Codon usage - Amino acid composition - Acidic to basic amino acids ratio - % of Transcriptional factors - % of classified reads - Functional content - Functional diversity - Taxonomic content - Taxonomic diversity...

Matrix-assisted DOSY perfluorooctanoate data

Aaron Hernandez-Cid, Gareth Morris, Ralph Adams, Michalina Piekarska, Mathias Nilsson & Robert Evans
Mixtures of species of similar sizes can be analysed with 1H NMR using diffusion-ordered spectroscopy (DOSY), by adding a co-solute with which different analytes interact to different extents (“matrix-assisted DOSY”). A matrix containing aqueous perfluorooctanoate micelles has the dual advantages of invisibility to 1H NMR, and interactions tuneable by adjusting the pH. This archive contains experimental data and analysis for measurements of amino acid diffusion as a function of pH in aqueous solutions with and...

CHORUS Oneshot

Jane Power, Mohammadali Foroozandeh, Pinelopi Moutzouri & Gareth Morris
A new pulse sequence, CHORUS Oneshot, allows measurement of diffusion-ordered spectroscopy (DOSY) spectra over the full chemical shift range of 19F for the first time. Frequency-swept pulses are used to give very broadband excitation and refocusing; the sequence is a prototype for a large family of very broadband liquid state NMR methods. Full experimental data, pulse sequences, pulse shapes are given in Bruker TopSpin format.

PSYCHE-iDOSY raw data, pulse sequence and AU programme

Gareth Morris, Mohammadali Foroozandeh, Mathias Nilsson, Ralph Adams, Laura Castañar, Davy Sinnaeve, Cláudio Tormena, Guilherme Dal Poggetto & Lucas Martins
Raw experimental NMR data in Bruker Topspin format, pulse sequence and AU programme for PSYCHE-iDOSY

4LT3_Carboplatin_MPD_Crystal_2

Simon Tanley
Carboplatin is a second-generation platinum anticancer agent used for the treatment of a variety of cancers. Previous X-ray crystallographic studies of carboplatin binding to histidine (in hen egg-white lysozyme; HEWL) showed the partial conversion of carboplatin to cisplatin owing to the high NaCl concentration used in the crystallization conditions. HEWL co-crystallizations with carboplatin in NaBr conditions have now been carried out to confirm whether carboplatin converts to the bromine form and whether this takes place...

HEWL_carboplatin_aq_paratone

Simon Tanley
The International Union of Crystallography has for many years been advocating archiving of raw data to accompany structural papers. Recently, it initiated the formation of the Diffraction Data Deposition Working Group with the aim of developing standards for the representation of these data. A means of studying this issue is to submit exemplar publications with associated raw data and metadata. A recent study on the effects of dimethyl sulfoxide on the binding of cisplatin and...

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