The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section D: Biological Crystallography.
See also Forthcoming articles in all IUCr journals.
Synopsis: The pipeline REVAN for automatic protein crystal structure solution via molecular replacement and density guided optimization algorithms is described.
Synopsis: The crystal structure of 34 kDa F-actin bundling protein ABP34 from Dictyostelium discoideum is reported.
Synopsis: The crystal structure of RNA polymerase I in an alternative crystal form at 5.5 A resolution with three dimers in a pseudo-heptagonal helical arrangement is reported. The angle between monomers in the three dimers differs markedly to that of previously reported high-resolution structures.
Synopsis: The crystal structure of the -carbonic anhydrase (-CA) from Thiomicrospira crunogena XCL-2 Gammaproteobacterium has been determined to 2.6 Å resolution, and reveals features that provides it with thermal and pH stability not seen in human -CAs.
Synopsis: The crystal structures of PfHAD1 in complex with three different substrates were solved in order to understand how cap domain movement enables diverse substrate recognition by this sugar phosphatase.
Synopsis: A fully automatic system has been developed that performs X-ray centring, characterization and data collection from large numbers of cryocooled crystals without human intervention.
Synopsis: Shikimate kinase was determined to be essential for Acinetobacter baumannii growth and survival in a rat soft-tissue infection model. The crystal structure of this enzyme in complex with shikimate and SO42- was determined to 1.91 Å resolution, revealing the ligand-induced conformational changes of key motifs.
Synopsis: In this manuscript, we address some interesting aspects of domain swapping, which is a unique way of protein oligomerization. Our interest in the present manuscript is to understand the role of the interfaces and hinge regions in domain swapping.
Synopsis: Serial crystallography generates partial reflections from still diffraction images. Partialities are estimated with EVAL ray tracing simulations thereby improving merged reflection data to a similar quality as conventional rotation data.
Synopsis: Procedures are described for extracting the vibration and libration parameters corresponding to a given set of TLS matrices and simultaneous their validation. Knowledge of these parameters allows for the generation of structural ensembles corresponding to these matrices.
Synopsis: Many small-molecule compounds have been shown to bind the peripheral anionic site (PAS) of acetylcholinesterase, but only a few have been shown by X-ray crystallography to induce specific structural changes in the enzyme. Here, an unexpected conformational change observed in the PAS upon the binding of an experimental bis-imidazolium oxime nerve agent antidote is reported and the observed structures are correlated with measured binding and reactivation kinetics.
Synopsis: The crystal structures of a novel glycoside hydrolase (GH) family 17 -1,3-glucanosyltransferase from R. miehei (RmBgt17A) and two different substrate complexes have been solved at resolutions of 1.30, 2.30 and 2.27 Å, respectively. The first crystal structure of a GH family 17 -1,3-glucanosyltransferase may be useful in studies of the catalytic mechanism of GH family 17 proteins and provides a basis for further enzymatic engineering or antifungal drug screening.
Synopsis: ARCIMBOLDO solves the phase problem through massive combination of small fragments and density modification. The use and performance of the single-workstation implementation is described.
Synopsis: An unexpected reactivity is found in a unique haem moiety bound covalently to an oxidase.
Synopsis: The first three-dimensional structure of human ABCG2 in the absence of nucleotides and transported substrates has been determined at 2.0 nm resolution. In this state, ABCG2 is in an inward-facing conformation.
Synopsis: Transthyretin represents a notable example of an amyloidogenic protein which undergoes misfolding, leading to a degenerative disease known as amyloidosis. Evidence is provided for significant conformational differences between the two thyroxine binding sites in solution, consistent with an asymmetric ligand-binding pattern. Rationalization of the structural basis of the observed asymmetry will aid in the design of new drugs effective as transthyretin stabilizers, with the prospect of their use in the pharmacological therapy of transthyretin amyloidosis.
Synopsis: Crystal structures of the eukaryotic DNA replication initiator Sld7 in complex with Sld3 from yeasts were determined. The quaternary structure of the Sld3-Sld7 complex appears to be suitable to activate two helicase molecules loaded onto replication origins in a head-to-head manner.
Synopsis: In order to accelerate ligand screening using X-ray crystallography, the combination of in situ diffraction with pre-coating of 96-well crystallization plates using a DMSO stock solution of putative ligands before performing protein crystallization is proposed.
Synopsis: SaeR can bind to P1 promoter DNA using the canonical winged helix-turn-helix module.
Synopsis: Data collection with a tailored 50 µm diameter X-ray beam at 4.6 keV ( = 2.69 Å) at the newly established EMBL beamline P13 at PETRA III, allowed the crystal structure determination of the Cdc23Nterm homodimer (65.4 kDa, 12 Cys and 10 Met) by sulfur SAD phasing at 3.1 Å resolution while overcoming crystal twinning.
Synopsis: The three-dimensional structure of the green fluorescent protein NowGFP (a successor to Cerulean) with an anionic tryptophan-based chromophore and that of the photoconverted form NowGFP_conv are reported. The relationship between structure and photophysical characteristics is investigated.
Synopsis: The LpfD protein represents the tip adhesin of enterobacteriaceal long polar fimbriae (LPF), and LpfD from the adherent invasive E. coli strain LF82 directs LPF binding towards the intestinal epithelium and underlying tissue.
Synopsis: Deerpox virus employs the cell-death inhibitor DPV022 to prevent premature host cell death by engaging pro-death Bcl-2 proteins via two independent ligand-binding sites as part of a domain-swapped Bcl-2 fold.
Synopsis: A method is presented to detect peptide bonds that need either a trans-cis flip or a peptide-plane flip.
Synopsis: A crystallographic cocktail screening campaign against 680 fragments revealed a binding hotspot in the structure of T. cruzi histidyl-tRNA synthetase.
Synopsis: A method of simulating X-ray diffuse scattering from multi-model PDB files is presented. Despite similar agreement with Bragg data, different translation-libration-screw refinement strategies produce unique diffuse intensity patterns.
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