Crystallographic methods – Isabel Uson

Lab presentation

Lab presentation

Our group pursues two distinct, but nevertheless, complementary kinds of scientific goals. On one hand the development of structural methods for the solution of macromolecular structures and on the other their application on projects of medical, biological or biotechnological relevance.

Crystallography allows us to see the main players in biological processes, even in functional complexes, providing conclusive evidence down to the atomic level. Nevertheless, this structural model cannot be directly calculated from the experimental data as we cannot measure the phases of the diffracted X-ray beams. Pushing the limits to solve this “phase problem” and establishing the experimental information beyond the model are the main aims of our research. 

Our program ARCIMBOLDO, distributed by CCP4 and used worldwide, has allowed to phase ab Initio equal atom structures over twice as large and at resolutions of average, rather than exceptional experimental quality than previous methods. ARCIMBOLDO comes in three different flavours according to the user’s need, ARCIMBOLDO_LITE employs small and very accurate model fragments such as polyalanine α-helices and also has an specific mode for solving coiled coil structures, ARCIMBOLDO_BORGES employs libraries of local folds and ARCIMBOLDO_SHREDDER libraries of fragments from an homologous template or a deep learning prediction.

In our lab we also develop other programs for the determination and interpretation of crystallographic structures. ALEPH, a network-oriented approach for the generation of fragment-based libraries and for structure interpretation, ALIXE, a tool for combining partial solutions for fragment-based molecular replacement, SEQUENCE SLIDER, a new approach that models side chains on partial polypeptide traces in a multisolution framework, and the program package SHELX.

Our goal is to provide computational methods for macromolecular crystallography to better exploit the available experimental diffraction data and previous chemical knowledge resulting in the most effective, accurate, model-bias free and user-friendly structural determination, both in typical average cases and problem structures.

Projects

Projects

  • Exploring generality of experimental conformational changes with AF2.
  • Address the problem of verification of the experimental outcome under overwhelming model bias.
  • Development of new methods for ligand validation.
  • Development of our program ARCIMBOLDO for phasing macromolecular structures at low resolution and verify the solutions obtained.
  • Structural determination with electron diffraction

Lab people

Lab people

Isabel Uson Finkenzeller

ICREA Research Professor
+34 93 4020198iufcri@ibmb.csic.es

Principal investigator

Prof. Dr. Isabel Usón is the head of the Crystallographic methods Lab at the Molecular Biology Institute of Barcelona (IBMB-CSIC). 

Isabel Usón Finkenzeller completed a Chemistry degree (1987) and Ph. D. (1992) in synthetic organometallic chemistry at the U. of Zaragoza. In November 1992, she joined Procter & Gamble as Product Research Scientist in Brussels, gaining insight into the science and management of industrial chemistry. She moved as HCM postdoc to the U. of Göttingen in 1994. She has developed methods for crystallography for 25 years, first within the group of Prof. Sheldrick FRS, author of SHELX, during her postdoctoral research and Habilitation (1994-2001) and as of July 2001 leading an emergent group. In September 2003, she moved to Barcelona as ICREA Research Professor. Her work on structural chemistry and biology has led to over 165 publications. The software ARCIMBOLDO and SHELX are the central output of her work. She is Life Member of Clare Hall College (U. Cambridge).

Iracema Caballero

Postdoctoral Researcher
+34 93 4020194icmcri@ibmb.csic.es

Josep Triviño

Informatic Systems Administrator
+34 93 4020194jtvcri@ibmb.csic.es

Marc Hsiao

Support ITS, Computer Technician
+34 934020194mhlinf@ibmb.csic.es

Elisabet Jiménez

PhD student
+34 93 4020194ejmcri@ibmb.csic.es

Past Students

Ana del Rocío Medina

Postdoctoral Researcher

Albert Castellví

Postdoctoral Researcher

Lorena Gallardo Carbonell

PhD student

Selected publications

Selected publications

ALEPH: a network-oriented approach for the generation of fragment-based libraries and for structure interpretation

Medina, Ana; Trivino, Josep; Borges, Rafael J.; Millan, Claudia; Uson, Isabel; Sammito, Massimo D. Acta Cryst. 2020. D76, 193 – 208. 

ALIXE: a phase-combination tool for fragment-based molecular replacement

Millan C, Jimenez E, Schuster A, Diederichs K & Uson I. Acta Cryst. 2020. D-76, 209 – 220. 

SEQUENCE SLIDER: integration of structural and genetic data to characterize isoforms from natural sources

Borges, Rafael & Salvador, Guilherme & Pimenta, Daniel & Santos, Lucilene & Fontes, Marcos & Usón, Isabel. Nucleic acids research. 2022. 10.1093/nar/gkac029. 

Exploiting distant homologues for phasing through the generation of compact fragments, local fold refinement and partial solution combination

Millán C., Sammito M.D., McCoy A.J., Nascimento A.F.Z., Petrillo G., Oeffner R.D., Domínguez-Gil T., Hermoso J.A., Read R.J., Usón I. Acta Crystallogr D Struct Biol, 2018 Apr 1;74(Pt4):290-304.

ARCIMBOLDO on coiled coils

Caballero I., Sammito M., Millán C., Lebedev A., Soler N., Usón I. Acta Cryst. 2018. D74(Pt 3):194-204

An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features

Usón I., Sheldrick G.M. Acta Crystallogr D Struct Biol. 2018 Feb 1;74(Pt 2):106-116.

ARCIMBOLDO_LITE: single workstation implementation and use.

Sammito M, Millan C, Frieske D, Rodriguez-Freire E, Borges RJ & Uson I Acta Cryst. D71, 1921-30. (2015)

Exploiting tertiary structure through local folds for crystallographic phasing

Sammito M, Millán C, Rodríguez DD, de Ilarduya IM, Meindl K, De Marino I, Petrillo G, Buey RM, de Pereda JM, Zeth K, Sheldrick GM, Usón I. Nature Methods. Nov;10(11):1099-101. (2013)

Crystallographic ab initio protein structure solution below atomic resolution

Dayté D Rodríguez, Christian Grosse, Sebastian Himmel, César González, Iñaki M de Ilarduya, Stefan Becker, George M Sheldrick & Isabel Usón* Nature Methods 6, (2009) 651 – 653.

Ab Initio phasing

George M. Sheldrick, Chris Gilmore, Herbert A. Hauptman, Charles M. Weeks, Russ Miller and Isabel Usón. In “International tables for crystallography, Volume F. Crystallography of biological macromolecules”. Editors Arnold, E., Himmel, D.M. & Rossman, M.G. Dordrecht: Kluwer Academic Publishers, 2011, 413-432.

All publications

All publications

SEQUENCE SLIDER: integration of structural and genetic data to characterize isoforms from natural sources

Borges, Rafael & Salvador, Guilherme & Pimenta, Daniel & Santos, Lucilene & Fontes, Marcos & Usón, Isabel. Nucleic acids research. 2022. 10.1093/nar/gkac029.

Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2

Wessel J, Petrillo G; Estevez-Gay M, Bosch S, Seeger M, Dijkman WP, Iglesias-Fernandez J, Hidalgo A, Usón I, Osuna S, Schallmey A. FEBS J. 2021. 288, 15, 4683-4701

BthTX-II from Bothrops jararacussu venom has variants with different oligomeric assemblies: An example of snake venom phospholipases A2 versatility

Borges RJ, Salvador GHM, Campanelli H B, Pimenta DC, Neto M de O; Usón I, Fontes MRM. International Journal Of Biological Macromolecules. 2021. 191, 255 – 266.

Detection of translational noncrystallographic symmetry in Patterson functions

Caballero I, Sammito MD, Afonine PV, Usón I, Read RJ, McCoy AJ. Acta Cryst. 2021. D77, 131 – 141.

Structure of the class XI myosin globular tail reveals evolutionary hallmarks for cargo recognition in plants

Turowski VR, Ruiz DM, Nascimento AFZ, Millan C, Sammito MD, Juanhuix J, Cremonesi AS, Usón I, Giuseppe PO, Murakami MT. Acta Cryst. 2021. D77, 522 – 533.

Integrated, rational molecular replacement

Uson I, Ballard CC, Keegan RM, Read RJ.  Acta Cryst. 2021. D77, 2, 129 – 130.

Orientational Ambiguity in Septin Coiled Coils and its Structural Basis

Leonardo DA, Cavini IA, Sala FA, Mendonca DC, Rosa HVD, Kumagai PS, Crusca Jr E, Valadares NF, Marques IA, Brandao-Neto J, Munte CE, Kalbitzer HR, Soler N, Usón I, Andre I, Araujo APU, Pereira HD’Muniz, Garratt RC. 2021. Mol. Biol. 2021. 433, 166889.

Biophysical Characterization of Pro-apoptotic BimBH3 Peptides Reveals an Unexpected Capacity for Self-Association

Assafa TE, Nandi S, Śmiłowicz D, Galazzo L, Teucher M, Elsner C, Pütz S, Bleicken S, Robin AY, Westphal D, Usón I, Stoll R, Czabotar PE, Metzler-Nolte N, Bordignon E. Structure. 2021. 29, 114-124.e3.

Structure and Double-Stranded RNA-Binding Activity of the Birnavirus Drosophila X Virus VP3 Protein

Ferrero DS, Busnadiego I, Garriga D, Guerra P, Martin MT, Kremer L, Usón I, Rodriguez JF, Verdaguer N. 2021. Virology. 2021. 95, 4, e02166-20.

The Structure of Cyclodecatriene Collinolactone, its Biosynthesis, and Semisynthetic Analogues: Effects of Monoastral Phenotype and Protection from Intracellular Oxidative Stress

Schmid JC, Frey K, Scheiner M, Garzon JFG, Stafforst L, Fricke JN Schuppe M, Schiewe H, Zeeck A, Weber T, Usón I, Kemkemer R, Decker M, Grond S. Angew Chemie-int Ed Engl. 2021. 60, 43, 23212-23216.

The amphibian antimicrobial peptide uperin 3.5 is a cross-alpha/cross-beta chameleon functional amyloid

Salinas N, Tayeb-Fligelman E, Sammito M D, Bloch D, Jelinek R Noy D, Uson I, Landau M. PNAS. 2021. 118, 3, e2014442118.

Fragment-based determination of a proteinase K structure from MicroED data using ARCIMBOLDO_SHREDDER

Richards, Logan S.; Millan, Claudia; Miao, Jennifer; Martynowycz, Michael W.; Sawaya, Michael R.; Gonen, Tamir; Borges, Rafael J.; Uson, Isabel; Rodriguez, Jose A. Acta Cryst. 2020. D76, 8, 703 – 712. 

ALEPH: a network-oriented approach for the generation of fragment-based libraries and for structure interpretation

Medina, Ana; Trivino, Josep; Borges, Rafael J.; Millan, Claudia; Uson, Isabel; Sammito, Massimo D. Acta Cryst. 2020. D76, 193 – 208.

Plasmodium falciparum Apicomplexan-Specific Glucosamine-6-Phosphate N-Acetyltransferase Is Key for Amino Sugar Metabolism and Asexual Blood Stage Development

Chi, Jordi; Cova, Marta; de las Rivas, Matilde; Medina, Ana; Borges, Rafael Junqueira; Leivar, Pablo; Planas, Antoni; Usón, Isabel; Hurtado-Guerrero, Ramon; Izquierdo, Luis. Mbio. 2020. 11, 5, e02045-20.

ALIXE: a phase-combination tool for fragment-based molecular replacement

Millan C, Jimenez E, Schuster A, Diederichs K & Uson I. Acta Cryst. 2020. D-76, 209 – 220.

SEQUENCE SLIDER: expanding polyalanine fragments for phasing with multiple side-chain hypotheses

Borges, Rafael Junqueira; Meindl, Kathrin; Trivino, Josep; Sammito, Massimo; Medina, Ana; Millan, Claudia; Alcorlo, Martin; Hermoso, Juan A.; Fontes, Marcos Roberto de Mattos; Uson, Isabel. Acta Cryst. 2020. D-76, 221 – 237. 

Structure and dsRNA-binding activity of the Birnavirus Drosophila X Virus VP3 protein

Ferrero, Diego; Busnadiego, Idoia; Garriga, Damia; Guerra, Pablo;  Martin, Maria Teresa; Kremer, Leonor; Usón, Isabel; Rodriguez, José; Verdaguer, Nuria. 2020. Virology. 2020. JVI.02166-20.

Sequence and structure determination of a metalloproteinase: integration of mass spectrometry, phylogenetic and crystallography

Borges, Rafael Junqueira; Marchi Salvador, Guilherme Henrique; Dos Santos, Lucilene Delazari; Uson, Isabel; De Mattos Fontes, Marcos Roberto Toxicon. 2019. 168, S12 – S12.

Identification of the active site residues in ATP-citrate lyase’s carboxy-terminal portion

Nguyen, Vinh H.; Singh, Noreen; Medina, Ana; Uson, Isabel; Fraser, Marie E. Protein Science. 2019. 28, 10, 1840 – 1849.

Non-merohedral twinning: from minerals to proteins

Sevvana M, Ruf M, Uson I, Sheldrick GM & Herbst-Irmer R . Acta Cryst. 2019. D75, 1040-1050.  

A conserved filamentous assembly underlies the structure of the meiotic chromosome axis

West, Alan M., V; Rosenbereg, Scott C.; Ur, Sarah N.; Lehmern, Madison K.; Ye, Qiaozhen; Hagemann, Goetz; Caballero, Iracema; Uson, Isabel; MacQueen, Amy J.; Herzog, Franz; Corbett, Kevin D. Elife. 2019. 8, e40372.

Non-merohedral twinning: from minerals to proteins

Sevvana, Madhumati; Ruf, Michael; Uson, Isabel; Shedrick, George M.; Herbst-Irmer, Regine Acta Crystallographica Section D-structural Biology. 2019. 75, 12, 1040 – 1050.

Supramolecular arrangement of the full-length Zika virus NS5.

Ferrero DS, Ruiz-Arroyo VM, Soler N, Usón I, Guarné A, Verdaguer N.

PLoS Pathog. 2019 Apr 5;15(4):e1007656.

A conserved filamentous assembly underlies the structure of the meiotic chromosome axis

West AM, Rosenberg SC, Ur SN, Lehmer MK, Ye Q, Hagemann G, Caballero I, Usón I, MacQueen AJ, Herzog F, Corbett KD.

Elife. 2019 Jan 18;8. pii: e40372.

Structural basis of meiotic chromosome synapsis through SYCP1 self-assembly.

Dunce J.M., Dunne O.M., Ratcliff M., Millán C., Madgwick S., Usón I., Davies O.R.

Nat Struct Mol Biol. 2018 Jul 18.

Structural Insights into Subunits Assembly and the Oxyester Splicing Mechanism of Neq pol Split Intein.

Gordo V., Aparicio D., Pérez-Luque R., Benito A., Vilanova M., Usón I., Fita I., Ribó M.

Cell Chem Biol. 2018 Apr 25. pii: S2451-9456(18)30122-3.

Exolytic and endolytic turnover of peptidoglycan by lytic transglycosylase Slt of Pseudomonas aeruginosa.

Lee M., Batuecas M.T., Tomoshige S., Domínguez-Gil T., Mahasenan K.V., Dik D.A., Hesek D., Millán C., Usón I., Lastochkin E., Hermoso J.A., Mobashery S.

Proc Natl Acad Sci U S A. 2018 Apr 24;115(17):4393-4398.

On the application of the expected log-likelihood gain to decision making in molecular replacement.

Oeffner R.D., Afonine P.V., Millán C., Sammito M., Usón I., Read R.J., McCoy A.J.

Acta Crystallogr D Struct Biol. 2018 Apr 1;74(Pt 4):245-255.

Exploiting distant homologues for phasing through the generation of compact fragments, local fold refinement and partial solution combination.

Millán C., Sammito M.D., McCoy A.J., Nascimento A.F.Z., Petrillo G., Oeffner R.D., Domínguez-Gil T., Hermoso J.A., Read R.J., Usón I.

Acta Crystallogr D Struct Biol, 2018 Apr 1;74(Pt4):290-304.

Gyre and gimble: a maximum-likelihood replacement for Patterson correlation refinement.

McCoy A.J., Oeffner R.D., Millán C., Sammito M., Usón I., Read R.J.

Acta Crystallogr D Struct Biol. 2018 Apr 1;74(Pt 4):279-289.

ARCIMBOLDO on coiled coils

Caballero I., Sammito M., Millán C., Lebedev A., Soler N., Usón I.

Acta Crystallogr D Struct Biol. 2018 Mar 1;74(Pt 3):194-204

An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features.

Usón I., Sheldrick G.M.

Acta Crystallogr D Struct Biol. 2018 Feb 1;74(Pt 2):106-116.

Deciphering how Cpl-7 cell wall-binding repeats recognize the bacterial peptidoglycan.

Bustamante N, Iglesias-Bexiga M, Bernardo-García N, Silva-Martín N, García G, Campanero-Rhodes MA, García E, Usón I, Buey RM, García P, Hermoso JA, Bruix M, Menéndez M.

Sci Rep. 2017 Nov 28;7(1):16494.

Intramolecular Benzoin Reaction Catalyzed by Benzaldehyde Lyase from Pseudomonas Fluorescens Biovar I.

Hernández K, Parella T, Petrillo G, Usón I, Wandtke CM, Joglar J, Bujons J, Clapés P.

Angew Chem Int Ed Engl. 2017 May 2;56(19):5304-5307.

Structural insights unravel the zymogenic mechanism of the virulence factor gingipain K from Porphyromonas gingivalis, a causative agent of gum disease from the human oral microbiome.

Pomowski A, Usón I, Nowakowska Z, Veillard F, Sztukowska MN, Guevara T, Goulas T, Mizgalska D, Nowak M, Potempa B, Huntington JA, Potempa J, Gomis-Rüth FX.

J Biol Chem. 2017 Apr 7;292(14):5724-5735.

Vaccinia Virus Immunomodulator A46: A Lipid and Protein-Binding Scaffold for Sequestering Host TIR-Domain Proteins.

Fedosyuk S, Bezerra GA, Radakovics K, Smith TK, Sammito M, Bobik N, Round A, Ten Eyck LF, Djinović-Carugo K, Usón I, Skern T.

PLoS Pathog. 2016 Dec 14;12(12):e1006079.

The Effectors and Sensory Sites of Formaldehyde-responsive Regulator FrmR and Metal-sensing Variant.

Osman D, Piergentili C, Chen J, Sayer LN, Usón I, Huggins TG, Robinson NJ, Pohl E.

J Biol Chem. 2016 Sep 9;291(37):19502-16.

Combining phase information in reciprocal space for molecular replacement with partial models.

Millán C, Sammito M, Garcia-Ferrer I, Goulas T, Sheldrick GM, Usón I.

Acta Crystallogr D Biol Crystallogr. 2015 Sep;71(Pt 9):1931-45.

ARCIMBOLDO_LITE: single-workstation implementation and use.

Sammito M, Millán C, Frieske D, Rodríguez-Freire E, Borges RJ, Usón I.

Acta Crystallogr D Biol Crystallogr. 2015 Sep;71(Pt 9):1921-30.

Structure and mechanism of a bacterial host-protein citrullinating virulence factor, Porphyromonas gingivalis peptidylarginine deiminase.

Goulas T, Mizgalska D, Garcia-Ferrer I, Kantyka T, Guevara T, Szmigielski B, Sroka A, Millán C, Usón I, Veillard F, Potempa B, Mydel P, Solà M, Potempa J, Gomis-Rüth FX.

Sci Rep. Jul 1;5:11969. (2015)

Engineered L-serine hydroxymethyltransferase from Streptococcus thermophilus for the synthesis of α,α-dialkyl-α-amino acids.

Hernandez K, Zelen I, Petrillo G, Usón I, Wandtke CM, Bujons J, Joglar J, Parella T, Clapés P.

Angew Chem Int Ed Engl. Mar 2;54(10):3013-7. (2015)

Combining phase information in reciprocal space for molecular replacement with partial models

Millan C, Sammito M, Garcia-Ferrer I, Goulas T, Sheldrick GM & Uson I*

Acta Crystallographica Section D-biological Crystallography, 71, 9, 1931 – 1945. (2015)

Macromolecular ab initio phasing enforcing secondary and tertiary structure.

Millán C, Sammito M, Usón I.

IUCrJ. Jan 1;2(Pt 1):95-105. (2015)

Structure of a 13-fold superhelix (almost) determined from first principles.

Schoch GA, Sammito M, Millán C, Usón I, Rudolph MG.

IUCrJ. Jan 27;2(Pt 2):177-87. (2015)

Structure and cell wall cleavage by modular lytic transglycosylase MltC of Escherichia coli.

Artola-Recolons C, Lee M, Bernardo-García N, Blázquez B, Hesek D, Bartual SG, Mahasenan KV, Lastochkin E, Pi H, Boggess B, Meindl K, Usón I, Fisher JF, Mobashery S, Hermoso JA.

ACS Chem Biol. Sep 19;9(9):2058-66. (2014)

Unique crystal structure of a novel surfactant protein from the foam nest of the frog Leptodactylus vastus.

Cavalcante Hissa D, Arruda Bezerra G, Birner-Gruenberger R, Paulino Silva L, Usón I, Gruber K, Maciel Melo VM.

Chembiochem. Feb 10;15(3):393-8. (2014)

A highly conserved region essential for NMD in the Upf2 N-terminal domain.

Fourati Z, Roy B, Millan C, Coureux PD, Kervestin S, van Tilbeurgh H, He F, Usón I, Jacobson A, Graille M.

J Mol Biol. Nov 11;426(22):3689-702. (2014)

Molecular basis for the fold organization and sarcomeric targeting of the muscle atrogin MuRF1.

Franke B, Gasch A, Rodriguez D, Chami M, Khan MM, Rudolf R, Bibby J, Hanashima A, Bogomolovas J, von Castelmur E, Rigden DJ, Uson I, Labeit S, Mayans O.

Open Biol. Mar 26;4:130172. (2014)

Structure solution of DNA-binding proteins and complexes with ARCIMBOLDO libraries.

Pröpper K, Meindl K, Sammito M, Dittrich B, Sheldrick GM, Pohl E, Usón I.

Acta Crystallogr D Biol Crystallogr. Jun;70(Pt 6):1743-57. (2014)

Structure solution with ARCIMBOLDO using fragments derived from distant homology models.

Sammito M, Meindl K, de Ilarduya IM, Millán C, Artola-Recolons C, Hermoso JA, Usón I.

FEBS J. Sep;281(18):4029-45. (2014)

Structure of sulfamidase provides insight into the molecular pathology of mucopolysaccharidosis IIIA.

Sidhu NS, Schreiber K, Pröpper K, Becker S, Usón I, Sheldrick GM, Gärtner J, Krätzner R, Steinfeld R.

Acta Crystallogr D Biol Crystallogr. May;70(Pt 5):1321-35. (2014)

Structure-function studies of the staphylococcal methicillin resistance antirepressor MecR2.

Arêde P, Botelho T, Guevara T, Usón I, Oliveira DC, Gomis-Rüth FX.

J Biol Chem. Jul 19;288(29):21267-78. (2013)

Stepwise degradation of trifluoromethyl platinum(II) compounds.

Martínez-Salvador S, Forniés J, Martín A, Menjón B, Usón I.

Chemistry. Jan 2;19(1):324-37. (2013)

Exploiting tertiary structure through local folds for crystallographic phasing.

Sammito M, Millán C, Rodríguez DD, de Ilarduya IM, Meindl K, De Marino I, Petrillo G, Buey RM, de Pereda JM, Zeth K, Sheldrick GM, Usón I.

Nat Methods. Nov;10(11):1099-101. (2013)

X-Ray Crystallography: Chapter 17, Phasing of X-Ray data

Isabel Usón*

Edward H. Egelman, editor: In “Comprehensive Biophysics, Vol 1, Biophysical Techniques for Structural Characterization of Macromolecules”, H. Jane Dyson. Oxford: Academic Press, pp. 92-104. (2012)

The structure of the oligomerization domain of Lsr2 from Mycobacterium tuberculosis reveals a mechanism for chromosome organization and protection

Emma L. Summers, Kathrin Meindl, Isabel Usón, A.K.Mitra, M Radjainia, Roberto Colangeli, David Alland and Vickery Arcus*.

PLoS ONE., 7(6): e38542. (2012)

Practical structure solution with ARCIMBOLDO

Dayté Dayana Rodríguez, Massimo Sammito, Kathrin Meindl, Iñaki M. de Ilarduya, Marianus Potratz, George M. Sheldrick and Isabel Usón*.

Acta Crystallogr., D68, 336-343. (2012)

The crystal structure of the dimeric colicin M immunity protein displays a 3D domain swap.

Isabel Usón, Silke I. Patzer, Dayté Dayana Rodriguez, Volkmar Braun and Kornelius Zeth*.

J. Struct. Biol., 178, 45-53. (2012)

High-Resolution crystal structure of MltE, an outer membrane-anchored endolytic Peptidoglycan Lytic Transglycosylase from Escherichia coli.

Cecilia Artola-Recolons, Cesar Carrasco-Lopez, Leticia I. Llarrull, Malika Kumarasiri, Elena Lastochkin, Iñaki Martinez de Ilarduya, Kathrin Meindl, Isabel Uson, Shahriar Mobashery and Hermoso, Juan A*.

Biochemistry, 50, 2384-2386. (2011)

Ab Initio phasing

George M. Sheldrick, Chris Gilmore, Herbert A. Hauptman, Charles M. Weeks, Russ Miller and Isabel Usón.

In “International tables for crystallography, Volume F. Crystallogrraphy of biological macromolecules”. Editors Arnold, E., Himmel, D.M. & Rossman, M.G. Dordrecht: Kluwer Academic Publishers, 413-432. (2011)

The Structure of RNA-Free Rho Termination Factor indicates a dynamic mechanism of transcript capture.

Canals, A., Uson, I., Coll, M.

J Mol Biol, 400, 1, 16-23. (2010)

Human mitochondrial mTERF wraps around DNA through a left-handed superhelical tandem repeat.

N. Jiménez-Menéndez, P. Fernández-Millán, A. Rubio, C. Arnan, M. Coll, J. Montoya, H. T. Jacobs, J. Bernués, P. Bernardó, I. Usón and M. Solà.

Nature Struct. Mol. Biol., 17, 891-893. (2010)

Structure of a stacked anthraquinone-DNA complex

D. De Luchi, I. Usón, G. Wright, C. Gouyette, J. A. Subirana.

Acta Crystallogr., F66, 1019-1022. (2010)

A geometric approach to the crystallographic solution of nonconventional DNA structures: helical superstructures of d(CGATAT).

Iñaki M. de Ilarduya, Daniela De Luchi, Juan A. Subirana, J. Lourdes Campos* and Isabel Usón*.

Angew. Chem. Int. Ed. Engl, 49, 7920-7922. (2010)

Trapping a Difluorocarbene-Platinum fragment by base coordination.

Sonia Martínez-Salvador, Babil Menjon, Juan Fornies*, Antonio Martin and Isabel Usón

Angew. Chem. Int. Ed. Engl. 49, 4286-4289. (2010)

Structural studies on the full-length LysR-type regulator TsaR from Comamonas testosteroni T-2 reveal a novel open conformation of the tetrameric LTTR fold.

Dominique Monferrer, Tewes Tralau, Michael A. Kertesz, Ina Dix, María Solá and Isabel Usón*.

Mol. Microbiol., 75, 1199-1214.  (2010)

Towards functionalizable DNA frames: Self assembly of two-component 3D DNA arrays through induction of DNA three-way junction branch points by supramolecular cylinders.

Roeland Boer, Jessica MCA Kerckhoffs, Yolanda Parajo, Mirela Pascu, Isabel Usón, Per Lincoln, Michael J Hannon*, Miquel Coll*.

Angew. Chem. Int. Ed. Engl. 49 2336-2339.  (2010)

The crystal structure of the Novobiocin biosynthethic enzyme NovP: the first representative structure for the TylF O-Methyltransferase superfamily.

Inmaculada García Gómez, Clare E. Stevenson, Isabel Usón, Caren Freel Meyers, Christopher T. Walsh & David M. Lawson*

J. Mol. Biol., 395 390-407. (2010)

Crystallographic ab initio protein structure solution below atomic resolution

Dayté D Rodríguez, Christian Grosse, Sebastian Himmel, César González, Iñaki M de Ilarduya, Stefan Becker, George M Sheldrick & Isabel Usón*

Nature Methods 6, 651 – 653. (2009)

The mechanism of vault opening from the high resolution structure of the N-terminal repeats of MVP

Jordi Querol-Audí, Arnau Casañas, Isabel Usón, Daniel Luque, José R Castón, Ignasi Fita and Nuria Verdaguer

EMBO J. 28, 3450 – 3457. (2009)

Plasmid replication initiator RepB forms a hexamer reminiscent of ring helicases and has mobile nuclease domains.

D Roeland Boer, José A Ruíz-Masó, José R López-Blanco, Alexander G Blanco, Mireia Vives-Llácer, Pablo Chacón, Isabel Usón, F Xavier Gomis-Rüth, Manuel Espinosa, Oscar Llorca, Gloria del Solar* and Miquel Coll*

EMBO J. 28, 1666-1678. (2009)

High crystallizability under air-exclusion conditions of the full-length LysR-type transcriptional regulator TsaR from Comamonas testosteroni T-2 and data-set analysis for a MIRAS structure-solution approach.

Dominique Monferrer, Tewes Tralau, Michael A. Kertesz, Santosh Panjikar and Isabel Uson*

Acta Crystallogr. F64, 764–769. (2008)

Structure determination of the O-methyltransferase NovP using the ‘free lunch algorithm’ as implemented in SHELXE.

Isabel Uson*, Clare E. Stevenson, David M. Lawson and George M. Sheldrick

Acta Crystallogr. D63, 1069–1074. (2007)

A new autocatalytic activation mechanism for cysteine proteases revealed by Prevotella intermedia Interpain A.

Noemí Mallorquí-Fernández, Surya P. Manandhar, Goretti Mallorquí-Fernández, Isabel Usón, Katarzyna Wawrzonek, Tomasz Kantyka, Maria Solà, Ida B. Thøgersen, Jan J. Enghild, Jan Potempa, and F. Xavier Gomis-Rüth.

J. Biol. Chem.,283, 2871-2882. (2007)

The Structure of Human 4F2hc Ectodomain Provides a Model for Homodimerization and Electrostatic Interaction with Plasma Membrane.

Joana Fort, Laura R. De la Ballina, Hans E. Burghardt, Carles Ferrer-Costa, Javier Turnay, Cristina Ferrer-Orta, Isabel Usón, Antonio Zorzano, Juan Fernández-Recio, Modesto Orozco, Maria Antonia Lizarbe, Ignacio Fita and Manuel Palacín.

J. Biol. Chem.,282, 31444-31452. (2007)

Kettapeptin: Isolation, structure elucidation and activity of a new hexadepsipeptide antibiotic from a terrestrial Streptomyces sp.

Rajendra P. Maskey, Serge Fotso, Madhumati Sevvana, Isabel Usón, Iris Grün-Wollny and Hartmut Laatsch.

J. Antibiot., 59, 309-314. (2006)

The crystal structure of the carboxy-terminal domain of human translation initiation factor eIF5.

Christoph Bieniossek, Patrick Schütz, Mario Bumann, Andreas Limacher, Isabel Usón, and Ulrich Baumann*.

J. Mol. Biol., 360, 457-465. (2006)

Three-dimensional crystal structure and enzymatic characterization of beta-mannanase Man5A from blue mussel Mytilus edulis.

Anna M Larsson, Lars Anderson, Bingze Xu, Inés G. Muñoz, Isabel Usón, Jan-Christer Janson, Henrik Stålbrand and Jerry Ståhlberg*.

J. Mol. Biol., 357, 1500-1510. (2006)

Tri [Pt2Tl]3− and polynuclear chain [Pt-Tl]∞− complexes based on non-bridged PtII–TlI bonds: solid state and frozen solution photophysical properties.

Larry R. Falvello, Juan Fornies*, Raquel Garde, Ana García, Elena Lalinde*, M. Teresa Moreno, Alexander Steiner and Isabel Uson.

Inorg. Chem. 45, 2543–2552. (2006)

Molecular recognition of a three-way DNA junction by a metallo-supramolecular helicate

Aneta Oleksy, Roeland Boer, Alexander Gómez-Blanco, Isabel Usón, Alison Rodger, Michael J. Hannon and Miquel Coll*.

Angew. Chem.; Int. Ed. Engl. 45, 1227-1231. (2006)

Structure of Ecballium elaterium trypsin inhibitor II (EETI-II): a rigid molecular scaffold

Ralph Kraetzner, Judit E. Debreczeni, Thomas Pape, Thomas R. Schneider, Alexander Wentzel, Harald Kolmar, George M. Sheldrick* and Isabel Uson

Acta Crystallogr. D61, 1255–1262. (2005)

Insertion reactions of SnCl2 into Pt–Cl bonds in pentahalophenylplatinate(II) complexes

Irene Ara, Larry R. Falvello, J. Domingo Fernandez, Juan Fornies,*, Belen Gil Elena Lalinde, Isabel Uson.

Inorg. Chim. Acta 358, 315–324. (2005)

Crystal and solution structures of 7-amino-actinomycin D complexes with d(TTAGBrUT), d(TTAGTT) and d(TTTAGTTT).

Eftichia Alexopoulos, Eftichia Alexopoulos, Elizabeth A. Jares-Erijman, Thomas M. Jovin, Reinhard Klement, Reinhard Machinek, George M. Sheldrick and Isabel Usón*

Acta Crystallogr. D61, 407–415. (2005)

Succinate Complex Crystal Structures of the α-Ketoglutarate Dependent Dioxygenase AtsK: Steric Aspects of Enzyme Self-Hydroxylation.

Ilka Müller, Claudia Stückl, James Wakeley, Michael Kertesz and Isabel Usón.

J. Biol. Chem., 280, 5716-5723. (2005)

Inclusion complexes of V-amylose with undecanoic acid and dodecanol at atomic resolution : X-ray structure with cycloamylose containing 26 d-glucoses (cyclohexaicosaose) as host.

Olaf Nimz, Katrin Geßler, Isabel Usón, George M. Sheldrick and Wolfram Saenger.

Carbohydr. res. 339, 1427-1437. (2004)

Solution and structure of an alternating D,L-peptide.

Eftichia Alexopoulos, Andrea Küsel, George M. Sheldrick, Ulf Diederichsen and Isabel Usón.

Acta Crystallogr. D60, 1971-1980. (2004)

A cubic arrangement of DNA double helices based on nickel-guanine interactions.

Nuria Valls, Isabel Usón, Catherine Gouyette and Juan Antonio Subirana.

J. Am. Chem. Soc.126, 7812-7816. (2004)

Gutingimycin: A highly complex metabolite from a marine streptomycete.

Rajendra P. Maskey, Madhumati Sevvana, Isabel Usón, Elisabeth Helmke and Hartmut Laatsch.

Angew. Chem. 116, 1301-1303; Int. Ed. Engl. 438 (2004) 1281-1283. (2004)

Crystal Structure of the Alkylsulfatase AtsK: Insights into the Catalytic Mechanism of the Fe(II) α-Ketoglutarate Dependent Dioxygenase Superfamily.

Ilka Müller, Antje Kahnert, Thomas Pape, George M. Sheldrick, Wolfram Meyer-Klaucke, Thomas Dierks, Michael Kertesz and Isabel Usón*.

Biochemistry, 43, 3075-3088. (2004)

Stepwise fluorination of [MeAlN(2,6-i-Pr2C6H3)]3 using trimethyltin fluoride as fluorinating agent.

Hohmeister H, Wessel H, Lobinger P,Roesky HW, Montero ML, Müller P, Usón I, Schmidt HG, Noltemeyer M, Magull J.

J. Fluor. Chem.,120, 59-64. (2003)

Crystal Structure and Functional Analysis of Drosophila Wind, a Protein-disulfide Isomerase-related Protein.

Qingjun Ma, Chaoshe Guo, Kathrin Barnewitz, George M. Sheldrick, Hans-Dieter Söling, Isabel Usón, and David M. Ferrari*.

J. Biol. Chem.,278, 44600-44607. (2003)

Automatic Solution of Heavy-Atom Substructures.

Weeks CM, Adams PD, Berendzen J, Brünger AT, Dodson EJ, Grosse-Kunstleve RW, Schneider TR, Sheldrick GM, Terwilliger TC, Turkenburg M, Uson I.

Meth. in Enzymol., 374, 37-83. (2003)

Syntheses, structures and properties of [{HC(CMeNAr)2}Ge(E)X](Ar = 2,6-iPr2C6H3; E = S, Se; X = F, Cl).

Yuqiang Ding, Qingjun Ma, Herbert W. Roesky*, Isabel Usón, Mathias Noltemeyer, Hans-Georg Schmidt.

Dalton Trans, 1094 – 1098. (2003)

X-ray structure of the cyclomaltohexaicosaose triiodide inclusion complex provides a model for amylose-iodine at atomic resolution.

Olaf Nimz, Katrin Geßler, Isabel Usón, S. Laettig, H. Welfle, George M. Sheldrick and Wolfram Saenger.

Carbohydrate Res. 338, 977-986. (2003)

A luminiscent Pt3Pb cluster with Three PtII→PbII bonds.

Irene Ara, Larry R. Falvello, Juan Forniés*, Julio Gómez-Cordón, Elena Lalide, Rosa I. Merino and Isabel Usón.

J. Orgmet. Chem.663, 284-288. (2002)

Locating the anomalous scatterer substructures in halide and sulfur phasing.

Isabel Usón, Bernhard Schmidt, Rixa von Bülow, Susanne Grimme, Kurt von Figura, Miroslawa Dauter, K.R. Rajashankar, Zbigniew Dauter and George M. Sheldrick.

Acta Crystallogr. D59, 57-66. (2003)

Synthesis, structures and reactivity of alkylgermanium (II) compounds containing a diketiminato ligando.

Yuqiang Ding, Qingjun Ma, Herbert W. Roesky, Regine Herbst-Irmer, Isabel Usón, Mathias Noltemeyer and Hans-Georg Schmidt.

Organometallics. 21, 5216-5220. (2002)

Synthesis and structural characterization of β-diketoiminate complexes containing three-coordinate zinc and copper atoms.

Jörg Prust, Holger Hohmeister, Andreas Stasch, Herbert W. Roesky, Jörg Magull, Eftichia Alexopoulos, Isabel Usón, Hans-Georg Schmidt and Mathias Noltemeyer

Eur. J. Inorg. Chem., 8, 2156-2162. (2002)

Structure and biosynthesis of cetoniacytone A, a cytotoxic aminocarba sugar produced by an endosymbiotic Actinomyces.

Oliver Schlörke, Philipp Krastel, Ilka Müller, Isabel Usón, Konrad Dettner and Axel Zeeck.

J. Antibiotics, 55, 635-642. (2002)

Synthesis and structures of [{HC(CMeNAr)2}Ge(S)X] (Ar= 2,6-i-Pr2C6H3, X= F, Cl, Me): structurally characterized examples with a formal double bond between group 14 and group 16 elements bearing a halide.

Yuqiang Ding, Qingjun Ma, Isabel Usón, Herbert W. Roesky, Mathias Noltemeyer and Hans-Georg Schmidt.

J. Am. Chem. Soc., 124, 8542-8543. (2002) 

Synthesis of di- and trisilanes with potentially chelating substituents.

Johannes Belzner, Uwe Dehnert, Dirk Schär, Bernhard Rohde, Peter Müller and Isabel Usón.

J. Orgmet. Chem., 649, 25-42. (2002)

Synthesis and structures of β-diketoiminate complexes of magnesium.

Jörg Prust, Kerstin Most, Ilka Müller, Eftichia Alexopoulos, Andreas Stasch, Isabel Usón and Herbert W. Roesky.

J.Anorg. Allg. Chem., 627, 2032-2037. (2001) 

Defective oligomerization of arylsulfatase A as a cause for its instability in lysosomes and metachromatic leukodystrophy.

Rixa von Bülow, Bernhard Schmidt, Thomas Dierks, Klaus Schilling, Ekkehard Weber, Isabel Usón and Kurt von Figura.

J. Biol.Chem., 277, 9455-9461. (2001)

2,5-Bis(di-tert-butylhydroxysilyl)furan as host molecule for potassium fluoride, H2O, NH3 and MeNH2.

Uwe Klingebiel, Peter Neugebauer, Ilka Müller, Mathias Noltemeyer and Isabel Usón.

Eur. J. Inorg. Chem., 3, 717-722. (2002)

Effect of peracylation of β-cyclodextrin on the molecular structure and on the formation of inclusion complexes: an X-ray study.

Maribel Añibarro, Katrin Geßler, Isabel Usón, George M. Sheldrick, Kazuaki Harata, Kaneto Uekama, Fumitoshi Hirayama, Yukata Abe and Wolfram Saenger.

J. Am. Chem. Soc., 123, 11854-11862. (2001) 

Synthesis and structural characterization of monomeric three-coordinated-diketoiminate organozinc derivatives.

Jörg Prust, Andreas Stasch, Wenjun Zheng, Herbert W. Roesky, Eftichia Alexopoulos, Isabel Usón, Dieter Böhler and Thomas Schuchardt.

Organometallics, 20, 3825-3828. (2001)

An orthorhombic crystal form of cyclohexaicosaose, CA26·32.59: comparison with the triclinic form.

Olaf Nimz, Katrin Geßler, Isabel Usón and Wolfram Saenger.

Carbohydr. res., 336, 141-153. (2001)

X-ray structure of β-cyclodextrin-2,7-dihydroxy-naphtalene·4.6 H2O: an unusually distorted macrocycle.

Maribel Añibarro, Katrin Geßler, Isabel Usón, George M. Sheldrick and Wolfram Saenger.

Carbohydr. res., 333, 251-256. (2001)

Halogenodisilanes: Precursors for new disilane derivatives.

Carsten Ackerhans, Peter Böttcher, Peter Müller, Herbert W. Roesky, Isabel Usón, Hans-Georg Schmidt and Mathias Noltemeyer.

Inorg. Chem. 40, 3766-3773. (2001)

Synthesis and Structures of vinamidine MnII, ZnII and CdII iodine derivatives.

Jörg Prust, Kerstin Most, Ilka Müller, Andreas Stasch, Herbert W. Roesky and Isabel Usón.

Eur. J. Inorg. Chem., 1613-1616. (2001)

1.3 Å structure of arylsulfatase from Pseudomonas aeruginosa establishes the catalytic mechanism of sulfate ester cleavage in the sulfatase family.

Imke Boltes, Honorata Czapinska, Antje Kahnert, Rixa von Bülow, Thomas Dierks, Bernhard Schmidt, Kurt von Figura, Michael A. Kertesz and Isabel Usón.

Structure 9, 483-491. (2001)

Synthesis and structural characterization of functionalized dimeric aluminophosphonates and a monomeric gallophosphonate anion.

Debashis Chakraborty, Sabine Horchler, Ralph Krätzner, Saji P. Varkey, Jiri Pinkas, Herbert W. Roesky, Isabel Usón, Mathias Noltemeyer and Hans-Georg Schmidt.

Inorg. Chem. 40, 2620-2624. (2001)

Crystal structure of a Cyclotetraicosaphenylene.

Peter Müller, Isabel Usón, Volker Hensel, A. Dieter Schlüter and George M. Sheldrick.

Helv. Chim. Acta. 84, 778-785. (2001)

Ab Initio phasing by dual-space direct methods.

Charles M. Weeks, George M. Sheldrick, Russ Miller, Isabel Usón and Herbert A. Hauptman.

In “Advances in structure analysis”. Editors: R. Kuzel & J. Hasek: Czech and Slovak Crystallographic Association, 2001. Pp. 37-64.

Ab Initio phasing.

George M. Sheldrick, Herbert A. Hauptman, Charles M. Weeks, Russ Miller and Isabel Usón.

In “International tables for crystallography, Volume F. Crystallogrraphy of biological macromolecules”. Editors Rossman, M.G. & Arnold, E. Dordrecht: Kluwer Academic Publishers, 2001, 16.1. Pp. 333-351.

Intramolecular coupling of two cyclopentadienyl ring systems of zirconium –Unprecedented formation of a dihydride and preparation of the cluster [{(Me C5H4)Zr}5 (5-N)(3-NH)4(-NH2)4] in a two phase system.

Guangcai Bai, Peter Müller, Herbert W. Roesky and Isabel Usón.

Organometallics, 19, 4675-4677. (2000)

Crystal structure of an enzyme substrate complex provides insight to the interaction between human arylsulfatase A and its substrates during catalysis.

Rixa von Bülow, Bernhard Schmidt, Thomas Dierks, Kurt von Figura and Isabel Usón.

  1. Mol. Biol. 305, 269-277. (2001)

Tetrameric indium trichloride, a new modification of a widely used compound.

Peter Müller, Isabel Usón, Jörg Prust and Herbert W. Roesky.

Acta Crystallogr. C56, 1300-1301. (2000)

The atomic resolution structure of bucandin, a novel toxin isolated from the Malayan krait, determined by direct methods.

Peter Kuhn, Ashley Deacon, Doina-Silviana Comsa, G. Rajaseger, R. Manjunatha Kini, Isabel Usón and Prasana Kolatkar*.

Acta Crystallogr. D56, 1401-1407. (2000)

Si-NH-M cage compounds – molecular iminosilicates containing group 13 metals and their functionalized halogen containing derivatives.

Karsten Rennekamp, Peter Müller, Jörg Prust, Helge Wessel, Herbert W. Roesky* and Isabel Usón.

Eur. J. Inorg. Chem., 1861-1868. (2000)

Ammonolysis of trichlorosilanes.

Karsten Ackerhans, Bodo Räke, Ralph Krätzner, Peter Müller, Herbert W. Roesky* and Isabel Usón.

Eur. J. Inorg. Chem., 827-830. (2000)

Reaction of dimethylaluminumfluoride with primary amines RNH2 (R= t-Bu, 2,6-i-Pr2C6H3).

Karsten Rennekamp, Andreas Stasch, Peter Müller, Herbert W. Roesky, Mathias Noltemeyer, Hans-Georg Schmidt and Isabel Usón.

J. Fluorine Chem., 102, 17-20. (2000)

Titanium (III) compounds with 2-pyrazolato ligands.

Nadia Mösch-Zanetti, Ralph Krätzner, Thomas R. Schneider, Christopher Lehmann and Isabel Usón.

Eur. J. Inorg. Chem., 13-16. (2000)

The dipotassium salt of p-nitrocatechol sulfate.

Rixa von Bülow and Isabel Usón.

Acta Crystallogr. C56, 152-153. (2000)

Organotitanfluoride als Matrix zum Abfangen von molekularem ZnF2 und MeZnF.

Peihua Yu, Peter Müller, Herbert W. Roesky*, Mathias Noltemeyer, Alojz Demsar and Isabel Usón.

Angew. Chem. 111, 3518-3520; Int. Ed. Engl. 38, 3319-3321.  (1999)

New approach to dichloroindiumamides.

Jörg Prust, Peter Müller,  Carsten Rennekamp, Herbert W. Roesky and Isabel Usón.

J. Chem. Soc. Dalton. Trans., 14, 2265-2266. (1999)

An alternative approach to Al2O2-ring systems by unexpected cleavage of stable Al-F- and Si-O-bonds.

Karsten Rennekamp, Helge Wessel, Herbert W. Roesky, Peter Müller, Hans-Georg Schmidt, Mathias Noltemeyer, Isabel Usón and Andrew R. Barron.

Inorg. Chem. 38, 5235-5240. (1999)

Synthesis, crystal structure and light absorption of vinylogous N,N´-dialkylindigos.

Lutz Fitjer, Ralf Gerke, Wolfgang Lüttke, Peter Müller and Isabel Usón.

Tetrahedron 55, 14421-14428. (1999)

New indigo chromophores containing disulfide donor groups.

Ralf Gerke, Lutz Fitjer*, Peter Müller, Isabel Usón, Klaus Kowski and Paul Rademacher.

Tetrahedron 55, 14429-14434. (1999)

First structurally characterized organometallic chloro oxo-peroxo compounds of molybdenum and tungsten.

Debashis Chakroborty, Manish Bhattacharjee, Rolf Siefken, Herbert W. Roesky, Ralph Krätzner, Isabel Usón and Hans-Georg Schmidt.

Organometallics 18, 106-108. (1999)

The 1.2 Å crystal structure of hirustasin reveals the intrinsic flexibility of a family of highly disulphide bridged inhibitors.

Isabel Usón, George M. Sheldrick, Eric de La Fortelle, Gerard Bricogne, Stefania di Marco, John P. Priestle, Markus G. Grütter and Peer R. E. Mittl

Structure. 7, 55-63; (1999)

Synthese und Struktur von {[MeAl(µ2-F)]2N(2,6-iPrC6H3)}4 – eine molekulare Al-F-N-Käfigverbindung.

Helge Wessel, H.S. Park, Peter Müller, Herbert W. Roesky and Isabel Usón.

Angew. Chem. 111, 850-852; Int. Ed. Engl. 38, 813-815. (1998-1999)

V-Amylose at atomic resolution: X-Ray structure of a cycloamylose with 26 glucoses.

Katrin Geßler, Isabel Usón, Takeshi Takaha, Norbert Krauß, Steven M. Smith, Shigetaka Okada, George M. Sheldrick and Wolfram Saenger.

Proc. Natl. Acad. Sci. USA, 96, 4246-4251. (1999)

1.7 Å structure of the stabilised REIv mutant  T39K.  Application of local NCS restraints.

Isabel Usón, Ehmke Pohl, Thomas R. Schneider, Zbigniew Dauter, Arno Schmidt, Hans-Joachim Fritz and George M. Sheldrick.

Acta Crystallogr. D55, 1158-1167. (1999)

Variation of a theme: crystal structure with four octakis-(2,3,6-tri-O-methyl)–ciclodextrin molecules hydrated differently by a total of 19.3 water.

Thammárat Aree, Isabel Usón, Burkhard Schulz, Günter Reck, Helga Hoier, George M. Sheldrick and Wolfram Saenger.

J. Am. Chem. Soc. 121, 3321-3327. (1999)

Difference in reactivity of cyclopentadienyltitanium fluorides and chlorides using AlR3 (R=Me, Et): Syntheses and structures of Ti(III)-F(Cl)-Al compounds (5-C5Me5)2Ti2(-Cl)6Al2Me4, (5-C5Me5)2Ti2(-F)8Al4Me8 and [(5-C5H4Me)2Ti(-F)2AlEt2]2.

Peihua Yu, Peter Müller,  Musa A. Said, Herbert W. Roesky, Isabel Usón, Guangcai Bai and Mathias Noltemeyer.

Organometallics 18, 1669-1674. (1999)

Darstellung und strukturelle Untersuchung des [(Me3Sn)3O]Cl – mit einem graphitähnlichen Aufbau.

Bodo Räke, Peter Müller, Herbert W. Roesky and Isabel Usón.

Angew. Chem. 111, 2069-2071; Int. Ed. Engl. 38,2050-2052. (1998-1999)

Advances in direct methods for protein crystallography.

Isabel Usón and George M. Sheldrick.

Curr. Opinion in Struc. Biol. 9, 643-648. (1999)

Reactions of organotitanoxane fluorides with AlR3 (R=Me, Et, CH2Ph) and Me3SiCl: X-ray crystal structures of [C5Me5Ti(-O)]4F[(-F)AlMe3]3, [C5Me5Ti(-O)]4F3[(-F)Al(CH2Ph)3], [C5Me5Ti(-O)Et]4 and (C5Me5)4Ti4O5X2 (X= Cl and F).

Peihua Yu, Thomas Pape, Isabel Usón, Musa A. Said, Herbert W. Roesky, Mavis L. Montero, Hans-Georg Schmidt and Alojz Demsar.

Inorg. Chem. 37, 5117-5124. (1998)

Synthesis and characterisation of (4-Fluorophenyl) amino-based amino- and iminometallanes of group 13.  Crystal structures of (MeAlNRf)4, (MeMNRf)6.n THF (M= Al, n =2; M= Ga, n= 7) and (MeIn(THF)NRf)4.(Rf = 4-C6H4F)

Christoph Schnitter, Said D. Waezsada, Herbert W. Roesky, Markus Teichert, Isabel Usón and Emilio Parisini.

Organometallics, 16, 1197-1202. (1997)

Aminodimethylalanes (R1R2NAlMe2) as useful synthetic precursors of aminoalane difluorides using trimethyltin fluoride; crystal structures of (2,6-i-Pr2C6H3)N(SiMe3)AlMe2 and (2,6-i-Pr2C6H3)N(SiMe3)AlF2.

Said D. Waezsada, Feng-Quan Liu, Eamonn F. Murphy, Herbert W. Roesky, Markus Teichert, Isabel Usón, Hans-Georg Schmidt, Thomas Albers, Emilio Parisini and Mathias Noltemeyer.

Organometallics, 16, 1260-1264. (1997)

Lösliche, molekulare Titanosilicate.  Soluble molecular titanosilicates.

Andreas Voigt, Ramaswamy Murugavel, Mavis L. Montero, Helge Wessel, Feng-Quan Liu, Herbert W. Roesky, Isabel Usón, Thomas Albers and Emilio Parisini.

Angew. Chem. 109, 1020; Int. Ed. Engl. 36, 1001.  (1997)

Reactions of {[Pd(µ-SC6F5)(µ-dppm)Pd](µ-SC6F5)}4•2 O(C2H5)2.  Crystal structures of the complexes [(Ph3P)Pd(µ-SC6F5)(µ-dppm)Pd(SC6F5)]•1.4 CH2Cl2 and [(Ph3P)Pd(µ-SC6F5)(µ-dppm)Pd(PPh3)]SO3CF3•2 CH2Cl2 and ab Initio MO calculations on the model systems [(H3P)Pd(µ-H2PCH2PH2)(µ-SH)Pd(PH3)]+ and [(H3P)Pd(µ-H2PCH2PH2)Pd(PH3)]2+.

Rafael Usón, Juan Forniés, Javier Fernández Sanz, Miguel A. Usón, Isabel Usón and Santiago Herrero.

Inorg. Chem. 36, 1912-1922. (1997)

Formation of a tantalum siloxane cage complex in the reaction of (η5-C5Me5)TaMe4 with a silanetriol.

Alexander I. Gouzyr, Helge Wessel, Craig E. Barnes, Herbert W. Roesky, Markus Teichert and Isabel Usón.

Inorg. Chem. 36, 3392-3393.  (1997)

Isostructural molecular amino- and oxo-aminoalumosilicates.

Helge Wessel, Carsten Rennekamp, Said D. Waezsada, Herbert W. Roesky, Mavis L. Montero and Isabel Usón.

Organometallics 16, 3243-3245. (1997)

X-ray crystallography reveals stringent conservation of protein fold after removal of the only disulfide bridge from a stabilized immunoglobulin variable domain. 

Isabel Usón, M. Teresa Bes, George M. Sheldrick, Thomas R. Schneider, Thomas Hartsch and Hans-Joachim Fritz.

Folding & Design 2, 357-361. (1997)

Synthese und Struktur von Aluminium-Fluor-Sauerstoff Clustern.

Said D. Waezsada, Feng-Quan Liu, Craig E. Barnes, Herbert W. Roesky, Mavis L. Montero and Isabel Usón.

Angew. Chem. 109, 2738-2739; Int. Ed. Engl. 36, 2625-2626. (1998)

Bildung adamantanartiger Strukturen durch Reaktion von Titanocenfluoriden mit einem Iminoalan.  Formation of adamantane-like structures by reaction of titanocene fluorides with an iminoalane.

Helge Wessel, Mavis L. Montero, Carsten Rennekamp, Herbert W. Roesky, Peihua Yu and Isabel Usón.

Angew. Chem. 110, 862-864; Int. Ed. Engl. 37, 843-845. (1998)

Gallophosphonates containing alkali metal ions – Part 2: Synthesis and structure of gallophosphonates incorporating Na+ and K+ ions.

Mrinalli G. Walawalkar, Ramaswamy Murugavel, Herbert W. Roesky*, Isabel Usón and Ralph Krätzner.

Inorg. Chem. 37, 473-478. (1998)

Formation of  [Cp2Ti(2-F)2AlEt2]2 and  [Cp(C5H4)Ti(2-H)AlEt2]2 in the reaction of Cp2TiF2 with AlEt3; Structure of [Cp2Ti(2-F)2AlEt2]2.

Peihua Yu, Mavis L. Montero, Craig E. Barnes, Herbert W. Roesky*,  and Isabel Usón.

Inorg. Chem. 37, 2595-2597. (1998)

Syntheses and Structure of (CH3Si)6(NH)9: A Si-N cage made from methyltrichlorosilane and ammonia.

Bodo Räke, Herbert W. Roesky*, Isabel Usón and Peter Müller.

Angew. Chem. 110, 1508-1510; Int. Ed. Engl. 37, 1432-1433. (1998)

Reactions of group 4 metal cyclopentadienyl trifluorides with a trimeric iminoalane.

Helge Wessel, Carsten Rennekamp, Herbert W. Roesky*, Mavis L. Montero, Peter Müller and Isabel Usón.

Organometallics 17, 1919-1921. (1998)

New dichlorosilanes, cyclotrisilanes and silacyclopropanes as precursors of intramolecularly coordinated silylenes.

Johannes Belzner, Uwe Dehnert, Heiko Ihmels, Matthias Hübner, Peter Müller and Isabel Usón.

Chem. Eur. J. 4, 852-863. (1998)

The first stereoselective bifunctionalization of 4-quinolones with organometallics and N-halosuccinimides to 2,3-trans-disubstituted tetrahydroquinolones: expected and unexpected results.

Uwe Beifuss, Gerald Feder, M.Teresa Bes and Isabel Usón.

Synlett., 649-651. (1998)

A hexacyclic estrone derivative.

M.Teresa Bes, Jànos Wölfling, Isabel Usón, Szilvia Pelikán, Lutz F. Tietze, Eva Frank and Gyula Schneider.

Acta Crystallogr. C54, 1341-1343.  (1998)

Über die Reaktion primärer und sekundärer Amine mit LiAlH4 und Na(AlHEt3).

Mavis L. Montero, Helge Wessel, Herbert W. Roesky, Markus Teichert and Isabel Usón.

Angew. Chem. 109, 644; Int. Ed. Engl. 36, 629. (1997)

Syntheses and structure of the first eight-membered fluoro and chloro hafnium siloxane complexes.

Feng-Quan Liu, Isabel Usón and Herbert W. Roesky.

  1. Anorg. Allg. Chem., 622 819-822. (1996)

Syntheses and properties of cyclopentadienyl-substituted imidotitanium fluorides.

Feng-Quan Liu, Axel Herzog, Herbert W. Roesky* and Isabel Usón.

Inorg. Chem. 35, 741. (1996)

Synthesis and characterisation of quinoide bridged dinuclear complexes of titanium and zirconium.

Antje Künzel, Maxim Sokolow, Feng-Quan Liu, Herbert W. Roesky, Mathias Noltemeyer, Hans-Georg Schmidt and Isabel Usón.

J. Chem. Soc. Dalton Trans., 913.(1996)

Syntheses, structure and reactivity of a series of (pentamethylcyclopentadienyl)molibdenum (V) and -tungsten (V) imido complexes.

Katrin Köhler, Herbert W. Roesky, Axel Herzog, Heinz Gornitzka, Alexander Steiner and Isabel Usón.

Inorg. Chem. 35, 1773. (1996)

Facile and rational route for high-yield synthesis of titanasilsesquioxanes from aminosilanetriols

Andreas Voigt, Ramaswamy Murugavel, Vadapalli Chandrasekhar, Norbert Winkhofer, Herbert W. Roesky, Hans-Georg Schmidt and Isabel Usón.

Organometallics 15, 1610 (1996)

Contribution of the intramolecular disulfide bridge to the folding stability of REIv, the variable domain of a human immunoglobulin kappa light chain.

Christian Frisch, Harald Kolmar, Arno Schmidt, Gerd Kleemann, Astrid Reinhardt, Ehmke Pohl, Isabel Usón, Thomas R. Schneider and Hans-Joachim Fritz.

Folding & Design, 1, 431.(1996)

Pentahalophenyl ethylxanthate complexes of platinum (II). Structures of (NBu4)[Pt(C6F5)2(S2COEt)] and (NBu4)2{Pt4(C6F5)8[(µ3-S)SCOEt]2}. Unprecedented coordination of the xanthate ligands in the tetranuclear complex.

Rafael Usón, Juan Forniés, Larry R. Falvello, Milagros Tomás, Irene Ara and Isabel Usón.

Inorg. Chim. Acta 232, 35. (1995)

Synthesis and structure of metal-containing eight- and twelve-membered M-N-C-O-heterocycles (M= Al, Ga, In).

Andreas Klemp, Isabel Usón, Jens-Thomas Ahlemann, Thomas Belgardt, Jens Storre and Herbert W. Roesky.

Main Group Chemistry, 1, 127. (1995)

Lösliche Alumosilicaten mit Grundgerüsten von Mineralien.

Mavis L. Montero, Andreas Voigt, Markus Teichert, Isabel Usón and Herbert W. Roesky*.

Angew. Chem. 107,  2761; Int. Ed. Engl. 34, 2504. (1995)

Synthesis and structure of bisphosphaallyl complexes with two-co-ordinate phosphorus.

Uwe Wirringa, Heike Voelker, Herbert W. Roesky, Yuri Shermolovich, Leonid Markovski, Isabel Usón, Mathias Noltemeyer and Hans-Georg Schmidt.

J. Chem. Soc. Dalton Trans., 1951. (1995)

Synthesis and structure of cyclopentadienyl fluoro and chloro complexes of the triad (Ti Zr, Hf) containing acyclic and cyclic siloxane building blocks.

Feng-Quan Liu, Isabel Usón and Herbert W. Roesky*.

J. Chem. Soc. Dalton Trans., 2453. (1995)

Lösliche organische Derivate von Alumosilicaten mit Al2Si2O4- und Al4Si2O6-Gerüsten.

Mavis L. Montero, Isabel Usón and Herbert W. Roesky.

Angew. Chem. 106, 2198; Int. Ed. Engl. 33, 2103.  (1994)

Pentafluorophenyl trinuclear Pt2Hg und hexanuclear Pt4Hg2 anionic complexes containing unbridged Pt-Hg bonds and OH bridges.

Rafael Usón, Juan Forniés, Larry R. Falvello, Irene Ara and Isabel Usón.

Inorg. Chim. Acta 212, 105. (1993)

A highly symmetrical octa-Palladium(I) compound: Crystal Structure of {[Pd(µ-SC6F5)(µ-dppm)Pd](µ-SC6F5)}4•2 O(C2H5)2.

Rafael Usón, Juan Forniés, Larry R. Falvello, Miguel A. Usón, Isabel Usón and Santiago Herrero.

Inorg. Chem. 32, 1066. (1993)

Synthesis and molecular structure of (NBu4)2{Pb[Pt(C6F5)4]2}, the first lead(II) compound linearly bonded to two metal atoms.

Rafael Usón, Juan Forniés, Larry R. Falvello, Miguel A. Usón and Isabel Usón.

Inorg. Chem. 31, 3697. (1992)

(NBu4)[Sn{Pt(µ-Cl)(C6F5)2}3], an unusual Cluster with Three PtIISnII Bonds.

Rafael Usón*, Juan Forniés, Milagros Tomás and Isabel Usón.

Angew. Chem. Int. Ed. Engl. 29, 1449. (1990)

Project funding

Project funding

Ongoing Projects

Title: Desarrollo de métodos estructurales (VII) y su aplicación a catálisis avanzada

Period: 2022-2025

Ministerio de Ciencia e Innovación

Proyecto PID2021-128751NB-I00 financiado por:

Title:  Desarrollo de métodos cristalográficos(VI) y su aplicación a catálisis avanzada (PGC2018-101370-B-I00)

Period: 2019 – 2022

Ministerio de Economía y Competitividad

Proyecto PGC2018-101370-B-I00 financiado por:

Title:  ARCIMBOLDO LOW

Period: 2019 – 2022

CCP4-Science and Technology Facilities Council UK

Concluded Projects

Reference: MDM-2014-0435

Title: Unidad de Excelencia María de Maeztu. Unidad Departamento de Biología Estructural (7 grupos de investigación)

Total awarded € 2.000.000. 1/07/2015-31/12/2019

Ministerio de Economía y Competitividad dentro del programa Fomento de la Investigación Científica y Técnica de Excelencia

Reference: 2017 SGR 1192 (01.01.2017 – 31.12.2019)

Title: Computational methods and structure-function studies of proteins involved in mitochondrial pathologies and from pathogenic microorganisms (PATHOMET)

Consolidated Research Groups of Catalunya Grant, Generalitat of Catalunya.

Reference: BIO2015-64216-P

Title: DESARROLLO DE METODOS CRISTALOGRAFICOS (V) Y SU APLICACION A CATALISIS AVANZADA

Total awarded € 196000 (1/01/2016-31/10/2019)

Ministerio de Economía y Competitividad

Proyecto BIO2015-64216-P financiado por:

Reference: PROGRAMA CIÊNCIAS SEM FRONTEIRAS

Title: Optimal X ray data collection at the XALOC beamline for routine ab initio phasing with ARCIMBOLDO: pushing its limits to low resolution data (2-3 Å)

Period: 1/09/2015-31/08/2016

Diretoria de Ciências Agrárias, Biológicas e da Saúde, BRAZIL

Reference: EXPLORA

Periode: 1/09/2014-31/06/2017

Ministerio de Economía y Competitividad dentro del programa Fomento de la Investigación Científica y Técnica de Excelencia

Reference: 2009SGR 02013

Title: GRUPS CONSOLIDATS AGAUR

Period: 1/01/2010-31/12/2014

AGAUR, Generalitat de Catalunya.

Title: ARCIMBOLDO CLOUD

Period: 1/07/2010-31/12/2012

Industria de la Ciencia. Centro Desarrollo Industrial Tecnológico CDTI

Title: Desarrollo de métodos cristalográficos(III) y su aplicación a aspectos del metabolismo del azufre

Period: 01/01/2010 – 31/12/2012

Ministerio de Economía y Competitividad dentro del programa Plan Nacional de Investigación Científica.

Vacancies/Jobs

Vacancies/Jobs

Interested in joining our group as Master student, PhD students or Postdoctoral fellows are welcome to apply at any time.

Please send your CV and cover letter to:  uson@ibmb.csic.es

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Contact

Contact

Isabel Uson Finkenzeller

ICREA Research Professor
+34 93 4020198iufcri@ibmb.csic.es

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