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Pinching-off of Coated Vesicles

Vesicle budding is orchestrated by distinct cytosolic proteins such as adaptor proteins, coat proteins, and GTPases. To initiate vesicle budding, membrane-bending proteins containing crescent-shaped BAR domains bind to the lipid heads in the bilayer and distort the membrane to form a protein-coated vesicle bud. Adaptors proteins such as AP2 for clathrin-coated vesicles can nucleate on the deformed membrane. Finally, coat proteins such as clathrin or COPI and COPII assemble into a coat forming...
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GEMMI and Servalcat restrain REFMAC5.

Keitaro Yamashita1, Marcin Wojdyr2, Fei Long1

  • 1MRC Laboratory of Molecular Biology, Cambridge Biomedical Campus, Francis Crick Avenue, Trumpington, Cambridge CB2 0QH, United Kingdom.

Acta Crystallographica. Section D, Structural Biology
|May 9, 2023
PubMed
Summary
This summary is machine-generated.

The CCP4 Monomer Library

Keywords:
GEMMIREFMAC5Servalcatmodel refinement

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Area of Science:

  • Structural biology
  • Computational chemistry
  • Biochemistry

Background:

  • Macromolecular refinement requires chemical knowledge, typically geometrical restraints, to fit atomic models to experimental data.
  • The CCP4 suite stores this chemical knowledge in a Monomer Library using restraint dictionaries.
  • Restraints are used to infer atom-atom interactions and hydrogen atom positions during refinement.

Purpose of the Study:

  • To overhaul the process of using chemical knowledge in macromolecular refinement within the CCP4 suite.
  • To enhance the CCP4 Monomer Library with new features.
  • To improve the flexibility and ease of experimentation in structural modeling.

Main Methods:

  • Overhauling the process of analyzing models and inferring restraints from the Monomer Library.
  • Implementing new features within the Monomer Library.
  • Integrating the enhanced library into the REFMAC5 refinement program.

Main Results:

  • A more flexible and user-friendly system for applying chemical restraints in refinement.
  • Enhancements to the CCP4 Monomer Library.
  • A small but notable improvement in REFMAC5 refinement results.

Conclusions:

  • The overhaul of the CCP4 Monomer Library has significantly improved its usability and flexibility.
  • New library features contribute to better macromolecular refinement.
  • This advancement opens new avenues for structural modeling and experimentation.