Oliviero Carugo

TL;DR: In this paper, the authors show that Rok-α inhibition by Raf-1 relies on an intermolecular interaction between the Rokα kinase domain and the cysteine-rich regulator domain (Raf-1reg), which is similar to Raf-α's own autoinhibitory region.

Abstract: Known crystal structures of calcium(II) and magnesium(II) complexes containing water, alcohols, ethers, carboxylates, halides, pseudohalides, carbonyl compounds, phosphates and polyphosphate as ligands have been examined in order to compare the co-ordinative behaviour of the two cations. A quantative assessment of the differences in the co-ordination numbers, the co-ordinative bond distances and the geometry of co-ordination to a typical ligand such as carboxylate has been carried out by systematic analysis of the crystallographic data. The observed higher flexibility of the calcium(II) complexes is explained in terms of (i) dimensions of the naked cations, (ii) dependence of the co-ordinative bond strengths on their lengths and (iii) second co-ordination sphere interactions.

TL;DR: In this paper, the first coordination spheres of the chlorides are essentially constituted by hydrogen bond donors, and the results of these analyses are useful in interpreting, describing, and validating new protein crystal structures that contain chloride anions.

TL;DR: Depth has been found to be correlated with several molecular, residue and atomic properties, such as average protein domain size, protein stability, free energy of formation of protein complexes, amino acid type hydrophobicity, residue conservation and hydrogen/deuterium amide proton exchange rates.

TL;DR: The estimation of the water occupancy in protein crystal structures may help in understanding the physico-chemical properties of the protein-solvent interface and can allow the monitoring of the accuracy of theprotein crystal structure refinement.