We present a library of routines whose main goal is to read and write exchangeable files (NetCDF file format) storing electronic structure and crystallographic information. It is based on the specification agreed inside the European Theoretical Spectroscopy Facility (ETSF). Accordingly, this library is nicknamed ETSF IO. The purpose of this article is to give both an overview of the ETSF IO lib...

The COP9 signalosome (CSN) is an essential multi-protein complex in eukaryotes. CSN is a master regulator of intracellular protein degradation, controlling the vast family of cullin-RING ubiquitin (E3) ligases (CRLs). Important in many cellular processes, CSN has prominent roles in DNA repair, cell-cycle control and differentiation. The recent crystal structure of human CSN provides insight int...

should be compared with figure 2a in (2).These maps are "before" and "after" solvent flattening respectively, and clearly demonstrate that our noise filtering procedure did not introduce artifacts into the map. 4) Klug et al., seem to have overlooked the information presented (2, p. 547) and concluded that we have incorrectly chosen the protein boundaries. On the contrary, 95 percent of the bou...

The mol-ecular structure of the title compound, C4H12N2O4S2, has crystallographic inversion symmetry. The central N-C-C-N moiety was refined as disordered over two sets of sites with an approximate occupancy ratio of 3:1 [0.742 (15):0.258 (15). In the crystal, N-H⋯O hydrogen bonds link adjacent mol-ecules into a thick sheet structure parallel to the b-axis direction.

Structure of a novel antibiotic, sporeamicin A (SRM-A), was determined by a combination of spectroscopic and X-ray crystallographic studies. SRM-A has a unique structure containing a 2,3-dihydro-3-oxofuran moiety as part of a 14-membered macrolide ring.

In the present work, we perform experiments and molecular dynamics simulations to elucidate the underlying deformation mechanisms of single crystalline copper under the load-controlled multi-passes nanoscratching using a triangular pyramidal probe. The correlation of microscopic deformation behavior of the material with macroscopically-observed machining results is revealed. Moreover, the influ...

The title complex, [Cu(C(68)H(44)N(4))]·C(2)H(2)Cl(4), exhibits nearly square-planar geometry around the Cu(II) centre and the macrocyclic ring is almost planar. The porphyrin mol-ecule has an approximate non-crystallographic inversion centre (C(i)), and a non-crystallographic twofold rotation axis (C(2)) within the Cu(II)-porphyrin ring plane. Further, it has non-crystallographic twofold rotat...

The title compound, C(7)H(14)N(4), represents the first structurally characterized, isolated triaza-adamantane. In the crystal structure, weak inter-molecular N-H⋯N hydrogen bonds link the mol-ecules into columns about the crystallographic fourfold axis.

The crystal structure of the title compound, C(14)H(14)N(2), displays inter-molecular N-H⋯N hydrogen bonds, forming dimers of enanti-omeric mol-ecules via a crystallographic centre of inversion.

The complete mol-ecule of the title compound, C8H8N2, is generated by a crystallographic center of symmetry. In the crystal, short N-H⋯π [H⋯π = 2.499 (19) Å] inter-actions link the mol-ecules into a herringbone structure.