A5078532647- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Enzyme Structure and Function
- Crystallography and molecular interactions
- Synthesis and characterization of novel inorganic/organometallic compounds
- Protein Structure and Dynamics
- Organometallic Complex Synthesis and Catalysis
- RNA and protein synthesis mechanisms
- DNA and Nucleic Acid Chemistry
- Enzyme Production and Characterization
- Glycosylation and Glycoproteins Research
- Inorganic Fluorides and Related Compounds
- Biochemical and Molecular Research
- Coordination Chemistry and Organometallics
- Metal complexes synthesis and properties
- Fluorine in Organic Chemistry
- Silicone and Siloxane Chemistry
- Advanced biosensing and bioanalysis techniques
- Bacterial Genetics and Biotechnology
- Carbohydrate Chemistry and Synthesis
- Chemical Synthesis and Characterization
- Inorganic Chemistry and Materials
- Mass Spectrometry Techniques and Applications
- Microbial Natural Products and Biosynthesis
- Bacteriophages and microbial interactions
Institució Catalana de Recerca i Estudis Avançats
2016-2025
Institut de Biologia Molecular de Barcelona
2016-2025
University of Graz
2024
Leiden University
2024
Consejo Superior de Investigaciones Científicas
2004-2021
Institut Català de Ciències del Clima
2018-2020
FC Barcelona
2018
European Synchrotron Radiation Facility
2016
Moscow Institute of Physics and Technology
2016
Institute of Advanced Chemistry of Catalonia
2015
The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective with mission to develop, test, distribute and promote software for macromolecular crystallography. CCP suite multiplatform collection of programs brought together by familiar execution routines, set common libraries graphical interfaces. has experienced several considerable changes since its last reference article, involving new infrastructure, original This which intended as general literature citation...
For the purpose of this article, experimental phasing is understood to mean determination macromolecular structures by exploiting small intensity differences Friedel opposites and possibly reflections measured at different wavelengths or for heavy-atom derivatives, without use specific structural models. The SHELX programs provide a robust efficient route routine structure solution SAD, MAD related methods, but involve number simplifying assumptions that may limit their applicability in...
Three point turn: A metallosupramolecular helicate with trigonal-antiprismatic geometry fits perfectly into the central hydrophobic cavity of a three-way DNA junction allowing new mode recognition.
The amylose fraction of starch occurs in double-helical A- and B-amyloses the single-helical V-amylose. latter contains a channel-like central cavity that is able to include molecules, “iodine’s blue” being best-known representative. Molecular models these forms have been deduced by solid state 13 C cross-polarization/magic angle spinning NMR x-ray fiber electron diffraction combined with computer-aided modeling. They remain uncertain, however, as no structure at atomic resolution available....
The meiotic chromosome axis plays key roles in organization and recombination, yet the underlying protein components of this structure are highly diverged. Here, we show that 'axis core proteins' from budding yeast (Red1), mammals (SYCP2/SYCP3), plants (ASY3/ASY4) evolutionarily related play equivalent assembly. We first identify 'closure motifs' each complex recruit HORMADs, master regulators recombination. next find proteins form homotetrameric (Red1) or heterotetrameric (SYCP2:SYCP3...
Abstract Citrullination is a post-translational modification of higher organisms that deiminates arginines in proteins and peptides. It occurs physiological processes but also pathologies such as multiple sclerosis, fibrosis, Alzheimer’s disease rheumatoid arthritis (RA). The reaction catalyzed by peptidylarginine deiminases (PADs), which are found vertebrates not lower organisms. RA has been epidemiologically associated with periodontal disease, whose main infective agent Porphyromonas...
Nowadays, progress in the determination of three-dimensional macromolecular structures from diffraction images is achieved partly at cost increasing data volumes. This due to deployment modern high-speed, high-resolution detectors, increased complexity and variety crystallographic software, use extensive databases high-performance computing. limits what can be accomplished with personal, offline, computing equipment terms both productivity maintainability. There also an issue long-term...
is a lightweight graphical user interface (GUI) for the
4F2hc (CD98hc) is a multifunctional type II membrane glycoprotein involved in amino acid transport and cell fusion, adhesion, transformation. The structure of the ectodomain human has been solved using monoclinic (Protein Data Bank code 2DH2) orthorhombic 2DH3) crystal forms at 2.1 2.8 A, respectively. It composed (betaalpha)(8) barrel an antiparallel beta(8) sandwich related to bacterial alpha-glycosidases, although lacking key catalytic residues consequently activity. 2DH3 dimer with...
Antimicrobial activity is being increasingly linked to amyloid fibril formation, suggesting physiological roles for some human amyloids, which have historically been viewed as strictly pathological agents. This work reports on formation of functional cross-α fibrils the amphibian antimicrobial peptide uperin 3.5 at atomic resolution, an architecture initially discovered in bacterial PSMα3 cytotoxin. The and comprised antiparallel parallel helical sheets, respectively, recapitulating...
Dreifach passend: Ein metallosupramolekulares Helicat mit trigonal-antiprismatischer Form passt perfekt in den zentralen hydrophoben Hohlraum eines Drei-Wege-DNA-Knotenpunkts und ermöglicht so eine neue Art der DNA-Erkennung. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2001/2006/z503822_s.pdf or from authors. Please note: The publisher not responsible content functionality of any supporting supplied by Any queries (other than...
LysR-type transcriptional regulators (LTTRs) constitute the largest family of in prokaryotes. The full-length structures LTTR TsaR from Comamonas testosteroni T-2 and its complex with natural inducer para-toluensulfonate have been characterized by X-ray diffraction. Both ligand-free complexed forms reveal a dramatically different quaternary structure that CbnR Ralstonia eutropha, or putative regulator Pseudomonas aeruginosa, only other determined tetrameric LTTRs. Although all three show...
Bringing all the pieces together: By arranging blunt-end duplex DNA strands of "continuous" three-way junctions around themselves through noncovalent interactions and inducing formation local "discontinuous" junctions, supramolecular cylinders promote self-assembly 3D networks with tunable physical chemical properties (see arrangement in portion lattice structure shown).
ARCIMBOLDO solves the phase problem at resolutions of around 2 Å or better through massive combination small fragments and density modification. For complex structures, this imposes a need for powerful grid where calculations can be distributed, but structures with up to 200 amino acids in asymmetric unit single workstation may suffice. The use performance single-workstation implementation, ARCIMBOLDO_LITE, on pool test 40-120 between 0.54 2.2 is described. Inbuilt polyalanine helices iron...
Since its release in September 2009, the structure-solution program ARCIMBOLDO, based on combination of locating small model fragments such as polyalanine α-helices with density modification SHELXE a multisolution frame, has evolved to incorporate other sources stereochemical or experimental information. Fragments that are more sophisticated than ubiquitous main-chain α-helix can be proposed by modelling side chains onto main chain extracted from low-homology models, locally their structure...
ARCIMBOLDO solves the phase problem by combining location of small model fragments using Phaser with density modification and autotracing SHELXE. Mainly helical structures constitute favourable cases, which can be solved polyalanine as search models. Nevertheless, solution coiled-coil is often complicated their anisotropic diffraction apparent translational noncrystallographic symmetry. Long, straight helices have internal symmetry alignment in preferential directions gives rise to...
Aspergillus fumigatus is an opportunistic fungal pathogen that causes both chronic and acute invasive infections. Galactosaminogalactan (GAG) integral component of the A. biofilm matrix a key virulence factor. GAG heterogeneous linear α-1,4-linked exopolysaccharide galactose GalNAc partially deacetylated after secretion. A cluster five co-expressed genes has been linked to biosynthesis modification. One gene in this cluster, ega3, annotated as encoding putative α-1,4-galactosaminidase...
Zika virus (ZIKV), a member of the Flaviviridae family, has emerged as major public health threat, since ZIKV infection been connected to microcephaly and other neurological disorders. Flavivirus genome replication is driven by NS5, an RNA-dependent RNA polymerase (RdRP) that also contains N-terminal methyltransferase domain essential for viral mRNA capping. Given its crucial roles, NS5 become attractive antiviral target. Here, we have used integrated structural biology approaches...