forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section D: Structural Biology.

See also Forthcoming articles in all IUCr journals.

Accepted 17 November 2017

Molecular architectures of benzoic acid-specific type III polyketide synthases

The structures of biphenyl synthase, biphenyl synthase complexed with benzoyl-CoA, and benzophenone synthase are compared with a chalcone synthase homolog. These structures reveal that benzoic acid-specific type III polyketide synthases contain distinct structural elements, including a novel pocket, which underlies their evolutionary emergence.

Accepted 15 November 2017

Approaches to ab initio molecular replacement of α-helical transmembrane proteins

Homology-independent methods for ab initio phasing of α-helical transmembrane proteins are explored.

Accepted 15 November 2017

Iron–Sulfur Clusters in Chemistry and Biology. Volume 1: Characterization, Properties and Applications. Second edition. Edited by Tracey Rouault. De Gruyter, 2017. Pp. xv + 447. Price EUR 99.95, GBP 90.99, USD 114.99 hardcover, ISBN 978-3-11-047850-1.

A review of Iron–Sulfur Clusters in Chemistry and Biology. Volume 1 edited by Tracey Rouault.

Accepted 14 November 2017

A standardized technique for high-pressure cooling of protein crystals

A standardized technique for high-pressure cooling of protein crystals has been developed that encompasses all steps from crystal retrieval to automated mounting of the sample at the synchrotron. A wide chemical space for sample cooling has been tested. Amorphous ice was formed in more than 89% of the solutions.

Accepted 23 October 2017

Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras

The switch I region in G12A K-Ras undergoes a significant reorganization that results in new interactions between GTP and Tyr32 that stabilize the precatalytic state. These new interactions cause the reduced intrinsic GTP-hydrolysis rate of the G12A K-Ras mutant.

Accepted 20 October 2017

Hydrogen bonds are a primary driving force for de novo protein folding

The yield of protein refolding is reciprocal to the number of proline residues in the target protein. Hydrogen bonds are the primary driving force for de novo protein folding

Accepted 17 October 2017

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

Experimental phasing of macromolecular crystals is described and explained, with the emphasis on its implementation in the programs SHELXC, SHELXD and SHELXE, which are also used in a number of macromolecular structure-solution pipelines.

Accepted 9 October 2017

Distributed computing for macromolecular crystallography

The paper describes recent CCP4 initiatives and projects aimed at bringing software and data services, which utilize distributed computational resources, to users.

Accepted 6 October 2017

Substructure determination using phase-retrieval techniques

The phase-retrieval method of relaxed averaged alternating reflections (RAAR) has been applied to crystallography for the first time and has been hown to outperform charge flipping in anomalous substructure determination.

Accepted 20 September 2017

Maximum-likelihood determination of anomalous substructures

Likelihood-based SAD substructure determination can be initiated using a fast translation-search algorithm based on a linear approximation to the SAD likelihood target, followed by log-likelihood-gradient map completion.

Accepted 20 September 2017

Macromolecular refinement by model morphing using non-atomic parameterizations

A method is described for the refinement of an electron-density model against a set of structure-factor observations which does not rely on atomic parameters. The effective level of detail in the parameterization can be varied to ensure that the refinement is well determined at any resolution supported by the data.


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