4hp2

Invariom refinement of a new dimeric monoclinic 2 solvate of thiostrepton at 0.64 angstrom resolution

spinqualitylabelsall models 4hp2, resolution 0.64Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4hp2 is a 2 chain structure with sequence from Streptomyces azureus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 0.64Å Ligands: BB9, DBU, DCY, DHA, DMF, ETZ, MH6, NH2, QUA, TS9 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function THCL_STRAJ Has bacteriocidal activity. Inhibits bacterial protein biosynthesis by acting on the elongation factor Tu (EF-Tu) (By similarity). Publication Abstract from PubMed A new monoclinic solvate containing two molecules of the thiopeptide antibiotic thiostrepton in the asymmetric unit has been crystallized in space group P2(1). Single-crystal diffraction data to a resolution of 0.64 A were collected at the SLS synchrotron, allowing structure solution by direct methods and resolution of the disorder present. Valence electron density can be observed in the Fourier residual density from refinement with the independent-atom model, which is a prerequisite for successful application of more sophisticated aspherical-atom scattering factors such as the invariom model when aiming to improve the structural model. Invariom refinement improves quality indicators such as R1(F) for thiostrepton, as previously demonstrated for small molecules. The nonspherical electron-density model also allows the direct derivation of a dipole moment and an electrostatic potential for the whole molecule, which is discussed in the context of antibiotic activity and molecular recognition. Invariom refinement of a new monoclinic solvate of thiostrepton at 0.64 A resolution.,Propper K, Holstein JJ, Hubschle CB, Bond CS, Dittrich B Acta Crystallogr D Biol Crystallogr. 2013 Aug;69(Pt 8):1530-9. doi:, 10.1107/S0907444913010664. Epub 2013 Jul 19. PMID:23897476 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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