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 3 January 2018

Effects of protein crystal hydration and temperature on side-chain conformational heterogeneity in monoclinic lysozyme crystals

Measurement and modeling of the effects of dehydration and of cryocooling on the conformational ensemble and solvent structure of monoclinic lysozyme crystals illuminate strong similarities in the local and global effects of these perturbations, which are attributed to their common effects on molecular packing within the crystal. These impact interpretation of differences between structures at T = 298 and 100 K and the choice of targets for variable-temperature crystallographic studies.

Accepted 8 December 2017

ARCIMBOLDO on coiled coils

The ARCIMBOLDO method of phasing through the location of small fragments combined with density modification and autotracing is particularly suited to helical structures, but coiled coils remain challenging. Features designed for solving coiled coils at resolutions of up to 3 Å were tested on a pool of 150 structures.

Accepted 30 November 2017

DIALS: implementation and evaluation of a new integration package

A new X-ray diffraction data-analysis package is presented with a description of the algorithms and examples of its application to biological and chemical crystallography.

Accepted 20 November 2017

Where is crystallography going?

Macromolecular crystallography has provided results that underpin much biological discovery and there is still scope for further development; however, a revolution in electron imaging now means that it can also routinely provide detailed atomic-level descriptions. This article attempts to tease out where crystallography is going and consider what its place might be in the new landscape.

Accepted 6 November 2017

CCP4i2: the new graphical user interface to the CCP4 program suite

CCP4i2 is a graphical user interface to the CCP4 (Collaborative Computational Project, Number 4) software suite and a Python language framework for software automation.

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


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