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Acta Crystallographica Section D Structural Biology
Article . 2020 . Peer-reviewed
License: CC BY
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PubMed Central
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CNR ExploRA
Article . 2020
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How far are we from automatic crystal structure solution via molecular-replacement techniques?

Authors: Burla Maria Cristina; Carrozzini Benedetta; Cascarano Giovanni Luca; Giacovazzo Carmelo; Polidori Giampiero;

How far are we from automatic crystal structure solution via molecular-replacement techniques?

Abstract

Although the success of molecular-replacement techniques requires the solution of a six-dimensional problem, this is often subdivided into two three-dimensional problems. REMO09 is one of the programs which have adopted this approach. It has been revisited in the light of a new probabilistic approach which is able to directly derive conditional distribution functions without passing through a previous calculation of the joint probability distributions. The conditional distributions take into account various types of prior information: in the rotation step the prior information may concern a non-oriented model molecule alone or together with one or more located model molecules. The formulae thus obtained are used to derive figures of merit for recognizing the correct orientation in the rotation step and the correct location in the translation step. The phases obtained by this new version of REMO09 are used as a starting point for a pipeline which in its first step extends and refines the molecular-replacement phases, and in its second step creates the final electron-density map which is automatically interpreted by CAB, an automatic model-building program for proteins and DNA/RNA structures.

Country
Italy
Keywords

Models, Molecular, Protein Conformation, structure refinement, Proteins, Crystallography, X-Ray, molecular replacement, proteins, nucleic acids, automated model building, Nucleic Acids, Nucleic Acid Conformation, Ccp4, Software

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
3
Average
Average
Average
Green
hybrid