Crystallographic resolution is a key characteristic of diffraction data and represents one of the first decisions an experimenter has to make in data evaluation. Conservative approaches to the high-resolution cutoff determination are based on a number of criteria applied to the processed X-ray diffraction data only. However, high-resolution data that are weaker than arbitrary cutoffs can still result in the improvement of electron-density maps and refined structure models. Therefore, the impact of reflections from resolution shells higher than those previously used in conservative structure refinement should be analysed by the paired refinement protocol. For this purpose, a tool called was developed to provide automation of this protocol. As a new feature, a complete cross-validation procedure has also been implemented. Here, the design, usage and control of the program are described, and its application is demonstrated on six data sets. The results prove that the inclusion of high-resolution data beyond the conventional criteria can lead to more accurate structure models.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7340264 | PMC |
| http://dx.doi.org/10.1107/S2052252520005916 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Swin UNETR Segmentation with Automated Geometry Filtering for Biomechanical Modeling of Knee Joint Cartilage.
Ann Biomed Eng
January 2025
Department of Biomedical Engineering, Schulich School of Engineering, University of Calgary, CCIT216, 2500 University Drive NW, Calgary, AB, T2N 1N4, Canada.
Purpose: Simulation studies, such as finite element (FE) modeling, offer insights into knee joint biomechanics, which may not be achieved through experimental methods without direct involvement of patients. While generic FE models have been used to predict tissue biomechanics, they overlook variations in population-specific geometry, loading, and material properties. In contrast, subject-specific models account for these factors, delivering enhanced predictive precision but requiring significant effort and time for development.
View Article and Find Full Text PDFHuanglian Ganjiang Decoction alleviates DSS-induced colitis through suppressing inflammation and protecting intestinal barrier: from the perspective of disassembling prescriptions.
J Ethnopharmacol
January 2025
School of Pharmaceutical Sciences, Guangzhou University of Chinese Medicine, Guangzhou 510006, China. Electronic address:
Ethnopharmacological Relevance: Huanglian Ganjiang decoction (HGD), which is composed of Chinese medicines with cold, warm, and astringent properties, has demonstrated significant therapeutic efficacy in ulcerative colitis (UC). However, the underlying mechanisms remain unclear, highlighting the need for a multi-faceted investigation. Disassembling prescriptions is a crucial approach for investigating compatibility mechanisms.
View Article and Find Full Text PDFPublic Health.
Alzheimers Dement
December 2024
Movement Disorders Programs, Department of Neurology, David Geffen School of Medicine, University of California, Los Angeles, Los Angeles, CA, USA.
Background: Alzheimer's disease (AD), a leading cause of dementia, poses a growing global public health challenge. While recent studies have identified AD risk factors, they often focus on specific comorbidities, neglecting the complex interrelations and temporal dynamics. Our study addresses this by analyzing AD progression through longitudinal trajectories, utilizing clinical diagnoses over time.
View Article and Find Full Text PDFDementia Care Research and Psychosocial Factors.
Alzheimers Dement
December 2024
University of Southern California, Los Angeles, OH, USA.
Background: Family caregivers to persons living with dementia are at risk of financial strain from the high out-of-pocket costs of care and reduced employment opportunities. Financial strain disproportionately affects U.S.
View Article and Find Full Text PDFDementia Care Practice.
Alzheimers Dement
December 2024
Yale School of Medicine, New Haven, CT, USA.
Objectives: Little data exists to date regarding effective interventions to improve emergency department (ED)-to-community care transitions for persons living with cognitive impairment (PLWCI) and their care partners. We sought to develop, refine, and pilot test the innovative pairing of artificial intelligence (AI)-enabled digital advisors and an occupational therapist-led care coach intervention to improve ED-to-community care transitions for PLWCI and their care partners.
Methods: We used a mixed methods, multi-phased approach to develop the intervention, with PLWCI and care partners sampled from the LiveWell Dementia Specialists network.
Want 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!