In a previous communication [Weckert et al. (1999). Acta Cryst. D55, 1320-1328], the feasibility of the measurement of a large set of triplet phases by three-beam interference was demonstrated. This paper reports the methodology for the calculation of an electron-density map from this limited amount of experimental phase information and the map's properties with respect to model building and refinement. The tetragonal form of hen egg-white lysozyme (HEWL) was chosen as a test structure for the development of this method. The quality of the electron-density map obtained from all measured triplet phases allows a straightforward and nearly complete interpretation. The starting model was refined to a final R value of 17.4%. In a second step, the minimum number of phased reflections needed for the interpretation of an electron-density map was investigated, applying criteria based on |F| and resolution.
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http://dx.doi.org/10.1107/s0907444999016716 | DOI Listing |
Int J Mol Sci
January 2025
Department of Applied Biology, Faculty of Textile Science and Technology, Shinshu University, Ueda 386-8567, Nagano, Japan.
Osteocalcin is a useful biomarker for bone formation and bone-related diseases. KTM219 is an anti-osteocalcin C-terminal peptide antibody. The single-chain variable region (scFv) and antigen-binding fragment (Fab) of KTM219 are applicable to the Quenchbody (Q-body) immunoassay.
View Article and Find Full Text PDFInsights Imaging
January 2025
Department of Medical Imaging Center, Nanfang Hospital, Southern Medical University, Guangzhou, 510515, China.
Objectives: To investigate the image quality and diagnostic performance with ultra-low dose dual-layer detector spectral CT (DLSCT) by various reconstruction techniques for evaluation of pulmonary nodules.
Materials And Methods: Between April 2023 and December 2023, patients with suspected pulmonary nodules were prospectively enrolled and underwent regular-dose chest CT (RDCT; 120 kVp/automatic tube current) and ultra-low dose CT (ULDCT; 100 kVp/10 mAs) on a DLSCT scanner. ULDCT was reconstructed with hybrid iterative reconstruction (HIR), electron density map (EDM), and virtual monoenergetic images at 40 keV and 70 keV.
Commun Chem
January 2025
ESRF - The European Synchrotron, 71 Avenue des Martyrs, Grenoble, France.
Serial macromolecular crystallography has become a powerful method to reveal room temperature structures of biological macromolecules and perform time-resolved studies. ID29, a flagship beamline of the ESRF 4th generation synchrotron, is the first synchrotron beamline in the world capable of delivering high brilliance microsecond X-ray pulses at high repetition rate for the structure determination of biological macromolecules at room temperature. The cardinal combination of microsecond exposure times, innovative beam characteristics and adaptable sample environment provides high quality complete data, even from an exceptionally small amount of crystalline material, enabling what we collectively term serial microsecond crystallography (SµX).
View Article and Find Full Text PDFSci Rep
January 2025
Department of Technical Education, Uttar Pradesh, India.
In this work, Density Functional Theory (DFT) on Gaussian 09 W software was utilized to investigate the phenylephrine (PE) molecule (C9H13NO2). Firstly, the optimized structure of the PE molecule was obtained using B3LYP/6-311 + G (d, p) and CAM-B3LYP/6-311 + G (d, p) basis sets. The electron charge density is shown in Mulliken atomic charge as a bar chart and also as a color-filled map in Molecular Electrostatic Potential (MEP).
View Article and Find Full Text PDFBioinformatics
December 2024
Institute of Computing Science, Poznan University of Technology, Poznan 60-965, Poland.
Motivation: Accurately identifying ligands plays a crucial role in the process of structure-guided drug design. Based on density maps from X-ray diffraction or cryogenic-sample electron microscopy (cryoEM), scientists verify whether small-molecule ligands bind to active sites of interest. However, the interpretation of density maps is challenging, and cognitive bias can sometimes mislead investigators into modeling fictitious compounds.
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