title: Checking nucleic acid crystal structures.
abstract: The program SFCHECK [Vaguine et al. (1999), Acta Cryst. D55, 191-205] is used to survey the quality of the structure-factor data and the agreement of those data with the atomic coordinates in 105 nucleic acid crystal structures for which structure-factor amplitudes have been deposited in the Nucleic Acid Database [NDB; Berman et al. (1992), Biophys. J. 63, 751-759]. Nucleic acid structures present a particular challenge for structure-quality evaluations. The majority of these structures, and DNA molecules in particular, have been solved by molecular replacement of the double-helical motif, whose high degree of symmetry can lead to problems in positioning the molecule in the unit cell. In this paper, the overall quality of each structure was evaluated using parameters such as the R factor, the correlation coefficient and various atomic error estimates. In addition, each structure is characterized by the average values of several local quality indicators, which include the atomic displacement, the density correlation, the B factor and the density index. The latter parameter measures the relative electron-density level at the atomic position. In order to assess the quality of the model in specific regions, the same local quality indicators are also surveyed for individual groups of atoms in each structure. Several of the global quality indicators are found to vary linearly with resolution and less than a dozen structures are found to exhibit values significantly different from the mean for these indicators, showing that the quality of the nucleic acid structures tends to be rather uniform. Analysis of the mutual dependence of the values of different local quality indicators, computed for individual residues and atom groups, reveals that these indicators essentially complement each other and are not redundant with the B factor. Using several of these indicators, it was found that the atomic coordinates of the nucleic acid bases tend to be better defined than those of the backbone. One of the local indicators, the density index, is particularly useful in spotting regions of the model that fit poorly in the electron density. Using this parameter, the quality of crystallographic water positions in the analyzed structures was surveyed and it was found that a sizable fraction of these positions have poorly defined electron density and may therefore not be reliable. The possibility that cases of poorly positioned water molecules are symptomatic of more widespread problems with the structure as a whole is also raised.
authors.affiliation: Service de Conformation de Macromolécules Biologiques et Bioinformatique, Université Libre de Bruxelles, Avenue F. D. Roosevelt 50, CP160/16, B-1050 Bruxelles, Belgium.
authors.forename: U
authors.initials: U
authors.lastname: Das
authors.forename: S
authors.initials: S
authors.lastname: Chen
authors.forename: M
authors.initials: M
authors.lastname: Fuxreiter
authors.forename: A A
authors.initials: AA
authors.lastname: Vaguine
authors.forename: J
authors.initials: J
authors.lastname: Richelle
authors.forename: H M
authors.initials: HM
authors.lastname: Berman
authors.forename: S J
authors.initials: SJ
authors.lastname: Wodak
mesh_terms: D002241:Carbohydrates / Q000737:chemistry; D003460:Crystallization; D004247:DNA / Q000737:chemistry*; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D010710:Phosphates / Q000737:chemistry; D011786:Quality Control; D015203:Reproducibility of Results; D012984:Software; D014867:Water / Q000737:chemistry
chemical_list: D002241:Carbohydrates; D010710:Phosphates; D014867:Water; D004247:DNA