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CAB: a cyclic automatic model-building procedure.

Maria Cristina Burla1, Benedetta Carrozzini2, Giovanni Luca Cascarano2

  • 1Dipartimento di Fisica e Geologia, Università di Perugia, Via Pascoli, I-06123 Perugia, Italy.

Acta Crystallographica. Section D, Structural Biology
|November 3, 2018
PubMed
Summary
This summary is machine-generated.

The CAB procedure enhances the Buccaneer program for protein structure determination. This cyclic approach improves the accuracy and completeness of molecular models derived from crystallographic data.

Keywords:
BuccaneerCABab initio techniquesanomalous dispersionautomatic model buildingmolecular replacementproteins

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Area of Science:

  • Structural biology
  • Crystallography
  • Computational methods in structural biology

Background:

  • Automatic model-building programs like Buccaneer can refine crystallographic phases.
  • Cyclic use of these programs is common in phase refinement and electron-density modification.
  • Improving the success rate and quality of molecular models from Buccaneer is a key challenge.

Purpose of the Study:

  • To develop and evaluate a cyclic procedure (CAB) that synergistically combines Buccaneer with advanced phase refinement techniques.
  • To enhance the accuracy and completeness of molecular models generated by Buccaneer.

Main Methods:

  • Integration of Buccaneer into a cyclic procedure (CAB) for iterative model building and phase refinement.
  • Application of a phase-refinement process combining standard and novel methods.
  • Testing CAB on 81 protein structures solved using molecular replacement, anomalous dispersion, and ab initio methods.

Main Results:

  • The CAB procedure demonstrably improves upon the results obtained using Buccaneer alone.
  • Enhanced completeness and accuracy of molecular models were observed with CAB.
  • The synergistic combination of refinement techniques proved effective across diverse structure solution methods.

Conclusions:

  • The CAB procedure offers a significant advancement for automated protein model building and phase refinement.
  • CAB increases the reliability and quality of molecular models in structural biology.
  • This cyclic approach represents a valuable tool for crystallographic structure determination.