Oct 22, 2014

A global Ramachandran score identifies protein structures with unlikely stereochemistry

BioRxiv : the Preprint Server for Biology
Jagannath SwaminathanPaul D. Adams

Abstract

Ramachandran plots report the distribution of the (ϕ, ψ) torsion angles of the protein backbone and are one of the best quality metrics of experimental structure models. Typically, validation software reports the number of residues belonging to "outlier", "allowed" and "favored" regions. While "zero unexplained outliers" can be considered the current "gold standard", this can be misleading if deviations from expected distributions, even within the favored region, are not considered. We therefore revisited the Ramachandran Z-score (Rama-Z), a quality metric introduced more than two decades ago, but underutilized. We describe a re-implementation of the Rama-Z score in the Computational Crystallography Toolbox along with a new algorithm to estimate its uncertainty for individual models; final implementations are available both in Phenix and in PDB-REDO. We discuss the interpretation of the Rama-Z score and advocate including it in the validation reports provided by the Protein Data Bank. We also advocate reporting it alongside the outlier/allowed/favored counts in structural publications.

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Mentioned in this Paper

Biological Markers
Cellular Process
Extracellular
Amino Acids, I.V. solution additive
Protoplasm
GEN1
Molecular Diagnostics; Reverse Transcription
Nucleic Acid Sequencing
Theoretical Study
Objective (Goal)

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