Refinement of triclinic lysozyme by restrained least squares against the 2 A resolution X-ray data is described, beginning with the model from cycle 17 of the preceding paper [Hodsdon, Brown, Sieker & Jensen (1990). Acta Cryst. B46, 54-62]. After 20 refinement cycles, R stood at 0.172. Nevertheless, serious errors involving both main-chain and side-chain atoms still remained, requiring numerous model rebuilding sessions interleaved with refinement cycles. After 63 cycles R = 0.124 for the model which includes all protein atoms, 249 water oxygen sites and five nitrate ions. Although the overall B is relatively low, 10.5 A2, B's for atoms in the region of residues 101-103, toward the termini of some of the longer side chains, and in the region of the C terminus of the main chain exceed 20 A2, indicating relatively high atomic mobilities, disorder, or remaining errors in the model.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1107/s0108768189009195 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Impact of the Metal-Organic Frameworks Polymorphism on the Electrocatalytic Properties of CeO toward Oxygen Evolution.
ACS Omega
December 2024
Departamento de Química, Universidade Federal da Paraíba (UFPB), 58.051-900 João Pessoa, Paraíba, Brazil.
Hydrogen (H) is a viable alternative as a sustainable energy source, however, new highly efficient electrocatalysts for water splitting are still a research challenge. In this context, metal-organic frameworks (MOFs)-derived nanomaterials are prominent high-performance electrocatalysts for hydrogen production, especially in the oxygen evolution reaction (OER). Here, a new synthesis of two cerium oxide (CeO) electrocatalysts using Ce-succinates MOFs as templates is proposed.
View Article and Find Full Text PDFNanostructured bismuth ferrite nanoparticles: synthesis, characterization, electrical/magnetic properties and photocatalytic performance.
Phys Chem Chem Phys
December 2024
Central Labs, King Khalid University, P.O. Box 960, AlQura'a, Abha, Saudi Arabia.
Nanostructured bismuth ferrite (BiFeO) single-phase nanoparticles with 76.2% crystallinity and 100% perovskite structure were synthesized using a co-precipitation method. The X-ray diffraction pattern confirmed the perovskite structure of BFO, and Rietveld refinement demonstrated the presence of a triclinic structure with the 1 space group.
View Article and Find Full Text PDFStructure-property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act.
IUCrJ
September 2024
Biological and Chemical Research Centre, Faculty of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warszawa, Poland.
Article Synopsis
- Researchers observed a phase transition from triclinic to monoclinic in a photoluminescent organo-gold(I) compound under high pressure using synchrotron diffraction techniques.
- The transition begins at around 0.6 GPa, and a detailed structure of the new monoclinic phase was determined with advanced refinement methods.
- The study highlights that rapid diffraction experiments can mistakenly indicate higher pressure levels for phase transitions due to the slow kinetics of the transformation process.
Structural and Luminescent Properties of Dy(III) Doped CaBiPO Nanophosphors for Solid-State Lighting & Latent Fingerprinting Applications.
J Fluoresc
August 2024
Department of Chemistry, Maharshi Dayanand University, Rohtak, 124001, India.
Article Synopsis
- An efficient urea-assisted solution-combustion method was used to create a new series of doped CaBiPO: xDy nanophosphors, analyzing them through structural and optical techniques.
- Rietveld refinement revealed that the nanophosphors formed a triclinic structure, while EDS helped determine the elemental composition, and TEM showed nanoscale aggregated particles.
- The photoluminescence studies indicated that these phosphors could be excited by near-ultraviolet light, showcasing blue-yellow emissions and providing key metrics for potential applications in lighting and fingerprint detection.
Crystal structure of bis-{2-[5-(3,4,5-tri-meth-oxyphenyl)-4-1,2,4-triazol-3-yl]pyridine}palladium(II) bis-(tri-fluoro-acetate) tri-fluoro-acetic acid disolvate.
Acta Crystallogr E Crystallogr Commun
May 2024
Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska str. 64/13, 01601 Kyiv, Ukraine.
The new palladium(II) complex, [Pd(CHNO)](CFCOO)·2CFCOOH, crystallizes in the triclinic space group with the asymmetric unit containing half the cation (Pd site symmetry ), one tri-fluoro-actetate anion and one co-crystallized tri-fluoro-acetic acid mol-ecule. Two neutral chelating 2-[5-(3,4,5-tri-meth-oxy-phen-yl)-4-1,2,4-triazol-3-yl]pyridine ligands coordinate to the Pd ion through the triazole-N and pyridine-N atoms in a distorted -PdN square-planar configuration [Pd-N 1.991 (2), 2.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!