Showing papers by "George M. Sheldrick published in 2000"
TL;DR: A mutant of bovine pancreatic trypsin inhibitor (BPTI) has been constructed and expressed in Escherichia coli in order to probe the kinetic and structural consequences of truncating the binding loop residues to alanine.
39 citations
TL;DR: The crystal structure of mersacidin, a potential novel antibiotic against methicillin- and vancomycin-resistant Staphylococcus aureus strains, has been determined by ab initio methods and is the largest approximately equal-atom unknown structure solved by direct methods.
Abstract: The crystal structure of mersacidin, a potential novel antibiotic against methicillin- and vancomycin-resistant Staphylococcus aureus strains, has been determined by ab initio methods Despite all crystals being merohedrally twinned, an accurate structural model with an R value of 134% has been obtained at atomic resolution With six molecules in the asymmetric unit and no atom heavier than sulfur, the structure corresponds to a protein of 120 amino acids and is the largest approximately equal-atom unknown structure solved by direct methods In the crystal, the molecule assumes a compact fold different from that found by NMR in solution Comparison of the NCS-related molecules reveals regions of variable flexibility The region highly homologous to the related antibiotic actagardine is very rigid and possibly defines an essential building block of this class of new antibacterial substances
33 citations
TL;DR: In this paper, four examples of the refinement of twinned structures are discussed, and a list of warning signs of possible twinning is presented, where the twin law was first recognized during refinement of the structures.
Abstract: Four examples of the refinement of twinned structures are discussed. These structures illustrate three different types of twins: twinning by merohedry, pseudo-merohedry and non-merohedral twins. How the twinning was detected, how the structures were solved and how they were refined are shown in this paper. The difference between a refinement as a disordered model and a twinned model is illustrated. Sometimes the twin law was necessary to solve the structure, while in the other examples the twinning was first recognized during refinement of the structures. Finally, a list of ‘characteristic warning signs’ is presented which are indicative of possible twinning.
25 citations