Criteria to Extract High-Quality Protein Data Bank Subsets for Structure Users.
It is often necessary to build subsets of the Protein Data Bank to extract structural trends and average values. For this purpose it is mandatory that the subsets are non-redundant and of high quality. The first problem can be solved relatively easily at the sequence level or at the structural level. The second, on the contrary, needs special attention. It is not sufficient, in fact, to consider the crystallographic resolution and other feature must be taken into account: the absence of strings of residues from the electron density maps and from the files deposited in the Protein Data Bank; the B-factor values; the appropriate validation of the structural models; the quality of the electron density maps, which is not uniform; and the temperature of the diffraction experiments. More stringent criteria produce smaller subsets, which can be enlarged with more tolerant selection criteria. The incessant growth of the Protein Data Bank and especially of the number of high-resolution structures is allowing the use of more stringent selection criteria, with a consequent improvement of the quality of the subsets of the Protein Data Bank.
Chemistry Department, University of Pavia, Pavia, Italy. oliviero.carugo@univie.ac.at.|Department of Structural and Computational Biology, Max F. Perutz Laboratories, Vienna University, Campus Vienna Biocenter 5, 1030, Vienna, Austria. oliviero.carugo@univie.ac.at.
Oliviero
O
Carugo
Department of Structural and Computational Biology, Max F. Perutz Laboratories, Vienna University, Campus Vienna Biocenter 5, 1030, Vienna, Austria.|Department of Biochemistry, Faculty of Chemistry and Chemical Technology, University of Ljubljana, Ljubljana, Slovenia.
Kristina
K
Djinović-Carugo
D000465:Algorithms; D018360:Crystallography, X-Ray; D030562:Databases, Protein / Q000592:standards*; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012984:Software; D014584:User-Computer Interface
D011506:Proteins
Atomic displacement parameters; B-factors; Conformational disorder; Intrinsically disordered regions; Missing residues; Protein Data Bank; Resolution; Sequence redundancy; Validation