forthcoming articles in Acta Crystallographica Section D

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.

Accepted 25 March 2015

The solvent component of macromolecular crystals

C. X. Weichenberger, P. V. Afonine, K. Kantardjieff and B. Rupp

Synopsis: The mother liquor or solvent and its constituents occupy on average about 50% of a macromolecular crystal. Ordered as well as disordered solvent components need to be accurately accounted for in modelling and refinement, often with considerable complexity.

Accepted 24 March 2015

The structure of Aquifex aeolicus FtsH in the ADP-bound state reveals a C2-symmetric hexamer

M. Vostrukhina, A. Popov, E. Brunstein, M. A. Lanz, R. Baumgartner, C. Bieniossek, M. Schacherl and U. Baumann

Synopsis: The hexameric structure of truncated Aquifex aeolicus FtsH shows a molecular architecture that forms two rings, where the ATPase ring possesses twofold and the protease ring sixfold symmetry. The importance of a dynamic [beta]-strand in the active site and a conserved glycine in the linker region is demonstrated in the full-length protein by site-directed mutagenesis.

Accepted 23 March 2015

Structural analysis of Dis3l2, an exosome-independent exonuclease from Schizosaccharomyces pombe

H. Lv, Y. Zhu, Y. Qiu, L. Niu, M. Teng and X. Li

Synopsis: The crystal structure of fission yeast Dis3l2 displays an open conformation differing from the mouse Dis3l2-RNA complex.

Accepted 23 March 2015

The structure of haemoglobin bound to the haemoglobin receptor IsdH from Staphylococcus aureus shows disruption of the native [alpha]-globin haem pocket

C. F. Dickson, D. A. Jacques, R. T. Clubb, J. M. Guss and D. A. Gell

Accepted 17 March 2015

Bond distances in polypeptide backbone depend on the local conformation

R. Improta, L. Vitagliano and L. Esposito

Synopsis: Statistical surveys of the protein structure database combined with quantum-mechanical calculations reveal a systematic dependence of bond distances on conformation. Interestingly, the variability of backbone CO and CN distances is not directly related to peptide bond planarity.

Accepted 16 March 2015

The structure of the giant haemoglobin from Glossoscolex paulistus

J. F. Ruggiero Bachega, F. Vasconcelos Maluf, B. Andi, H. D'Muniz Pereira, M. Falsarella Carazzollea, A. M. Orville, M. Tabak, J. Brandão-Neto, R. C. Garratt and E. Horjales Reboredo

Synopsis: The structure of the giant haemoglobin from Glossoscolex paulistus.

Accepted 13 March 2015

In meso in situ serial X-ray crystallography of soluble and membrane proteins

C.-Y. Huang, V. Olieric, P. Ma, E. Panepucci, K. Diederichs, M. Wang and M. Caffrey

Synopsis: A method for performing high-throughput in situ serial X-ray crystallography with soluble and membrane proteins in the lipid cubic phase is described. It works with microgram quantities of protein and lipid (and ligand when present), and is compatible with the most demanding sulfur-SAD phasing.

Accepted 12 March 2015

The structure of a DYRK1A-PKC412 complex reveals di­sulfide-bridge formation with the anomalous catalytic loop HRD(HCD) cysteine

M. Alexeeva, E. Åberg, R. A. Engh and U. Rothweiler

Accepted 5 March 2015

Structural basis for the catalytic mechanism of homoserine de­hydrogenase

V. Navratna, G. Reddy and B. Gopal

Synopsis: The structure of S. aureus homoserine dehydrogenase at different pH conditions provides a basis to understand the role of a lysine residue (Lys105) in the hydride transfer step of the reaction mechanism.

Accepted 4 March 2015

Raster-scanning serial protein crystallography using micro and nano-focused synchrotron beams

N. Coquelle, A. S. Brewster, U. Kapp, S. Anastasya, B. Weinhausen, M. Burghammer and J.-P. Colletier

Accepted 4 March 2015

Tah1 helix-swap dimerization prevents mixed Hsp90 co-chaperone complexes

R. M. L. Morgan, M. Pal, S. M. Roe, L. H. Pearl and C. Prodromou

Accepted 1 March 2015

Using support vector machines to improve elemental ion identification in macromolecular crystal structures

N. Morshed, N. Echols and P. D. Adams

Accepted 1 March 2015

Structural and functional analysis of betaine aldehyde de­hydrogenase from Staphylococcus aureus

A. S. Halavaty, R. L. Rich, C. Chen, J. C. Joo, G. Minasov, I. Dubrovska, J. R. Winsor, D. G. Myszka, M. Duban, L. Shuvalova, A. F. Yakunin and W. F. Anderson

Synopsis: The purified putative betaine aldehyde dehydrogenase SACOL2628 (BetB) from an early methicillin-resistant Staphylococcus aureus COL has betaine aldehyde dehydrogenase activity and is structurally similar to aldehyde dehydrogenases.

Accepted 1 March 2015

Structural insights into binding of the human receptor for advanced glycation endproducts (RAGE) by S100B, as revealed by an S100B­-RAGE-derived peptide complex

J. L. Jensen, V. S. K. Indurthi, D. B. Neau, S. W. Vetter and C. L. Colbert

Synopsis: We report the 2.55 Å crystal structure of S100B in complex with a 15-amino acid peptide derived from the receptor for advanced glycation end products.

Accepted 1 March 2015

Structure determination of an integral membrane protein at room temperature from crystals in situ

D. Axford, J. Foadi, N.-J. Hu, H. G. Choudhury, S. Iwata, K. Beis, G. Evans and Y. Alguel

Synopsis: The X-ray structure determination of an integral membrane protein using synchrotron diffraction data measured in situ at room temperature is demonstrated.

Accepted 27 February 2015

Three-dimensional structure and ligand-binding site of carp fishelectin (FEL)

S. Capaldi, B. Faggion, M. E. Carrizo, L. Destefanis, M. C. Gonzalez, M. Perduca, M. Bovi, M. Galliano and H. L. Monaco

Synopsis: The fishelectins (FELs) are a protein family first identified in carp eggs and now recognized to be present in fish and amphibians. Here, the X-ray structure of carp FEL (cFEL) is reported both in its apo form and bound to the [alpha] and [beta] anomers of N-acetylglucosamine. This is the first experimentally determined structure of a member of this protein family.

Accepted 26 February 2015

Development of a Thermofluor assay for stability determination of membrane proteins using the Na+/H+ antiporter NhaA and cytochrome c oxidase

M. Kohlstaedt, I. von der Hocht, F. Hilbers, Y. Thielmann and H. Michel

Synopsis: The use of the Thermofluor assay for membrane proteins is explored by testing five different detergents with common fluorescent probes. The dye 1-anilinonaphthalene-8-sulfonic acid was identified as a valuable tool when working with detergents and the membrane protein NhaA.

Accepted 22 February 2015

Structural insight into the thermostable NADP+-dependent meso-di­aminopimelate de­hydrogenase from Ureibacillus thermosphaericus

H. Akita, T. Seto, T. Ohshima and H. Sakuraba

Synopsis: The unique structure of thermostable meso-diaminopimelate dehydrogenase from U. thermosphaericus was determined and compared with those of corresponding enzymes from other sources.

Accepted 19 February 2015

Structures of the Middle East respiratory syndrome coronavirus 3C-like protease reveal insights into substrate specificity

D. Needle, G. T. Lountos and D. S. Waugh

Synopsis: MERS-CoV 3CLpro has been crystallized and X-ray crystal structures have been solved in three different crystal forms representing the free enzyme structure and the enzyme-product complex.

Accepted 16 February 2015

Structures of Bacteroides fragilis uridine 5'-diphosphate-N-acetylglucosamine (UDP-GlcNAc) acyltransferase (BfLpxA)

A. Ngo, K. T. Fong, D. L. Cox, X. Chen and A. Fisher

Synopsis: Ligand-free and UDP-N-acetylglucosamine-bound crystal structures of B. fragilis UDP-N-acetylglucosamine acyltransferase (BfLpxA) are reported.

Accepted 16 February 2015

Against the odds? De novo structure determination of a pilin with two cysteine residues by sulfur SAD

M. Gorgel, A. Bøggild, J. J. Ulstrup, M. S. Weiss, U. Müller, P. Nissen and T. Boesen

Accepted 13 February 2015

Identification of local variations within secondary structures of proteins

P. Kumar and M. Bansal

Synopsis: ASSP is a freely available algorithm for secondary-structure assignment in protein structures. The algorithm is an extension of HELANAL-Plus and can be accessed at

Accepted 12 February 2015

REdiii: a pipeline for automated structure solution

M.-F. Bohn and C. A. Schiffer

Synopsis: The REdiii software pipeline allows fully automated crystal structure solution by embedding existing tools into a self-managing workflow.

Accepted 12 February 2015

Structural study of the X-ray-induced enzymatic reaction of octahaem cytochrome c nitrite reductase

A. A. Trofimov, K. M. Polyakov, V. A. Lazarenko, A. N. Popov, T. V. Tikhonova, A. V. Tikhonov and V. O. Popov

Synopsis: X-ray-induced substrate (nitrite and sulfite) transformations are studied for cytochrome c nitrite reductase from T. nitratireducens.

Accepted 11 February 2015

Structures of the hydrolase domain of zebrafish 10-formyltetra­hydrofolate de­hydrogenase and its complexes reveal a complete set of key residues for hydrolysis and product inhibition

C.-C. Lin, P. Chuankhayan, W.-N. Chang, T.-T. Kao, H.-H. Guan, H.-K. Fun, A. Nakagawa, T.-F. Fu and C.-J. Chen

Synopsis: Structures of the hydrolase domain of 10-formyltetrahydrofolate dehydrogenase from zebrafish and its complexes are reported.

Accepted 10 February 2015

The role of monovalent cations in the ATPase reaction of DNA gyrase

S. J. Hearnshaw, T.T.-H. Chung, C. E. M. Stevenson, A. Maxwell and D. M. Lawson

Synopsis: New structures of the N-terminal 43 kDa fragment of the E. coli DNA gyrase B subunit reveal two discrete monovalent cation-binding sites that could have functional roles.

Accepted 6 February 2015

Structure of ginseng major latex-like protein 151 and its proposed lysophosphatidic acid-binding mechanism

S.-H. Choi, M.-K. Hong, H.-J. Kim, N. Ryoo, H. Rhim, S.-Y. Nah and L.-W. Kang

Synopsis: The crystal structure of ginseng major latex-like protein 151, its recognition of lysophosphatidic acid (LPA) and the activation of G protein-coupled LPA receptors by its complex with LPA are reported.

Accepted 6 February 2015

Ambiguity assessment of small-angle scattering curves from monodisperse systems

M. V. Petoukhov and D. I. Svergun

Synopsis: A method is presented to quantitatively assess the inherent ambiguity of three-dimensional shape reconstruction from a given small-angle scattering pattern.

Accepted 5 February 2015

Structural and functional characterization of TesB from Yersinia pestis reveals a unique octameric arrangement of hotdog domains

C. M. D. Swarbrick, M. E. Perugini, N. Cowieson and J. K. Forwood

Synopsis: Structural and functional characterization of the TesB thioesterase from Y. pestis reveals unique elements within the protomer and quaternary arrangements of hotdog domains, presenting distinguishing features of this enzyme family.

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