Data collection and processing

An introduction to the proceedings of the CCP4 Study Weekend held at the University of Warwick on the 5–6 January 2012.

Autoindexing diffraction images with iMosflm

The principles of one-dimensional FFT-based autoindexing of diffraction images are described together with practical issues that may arise. A procedure for indexing multiple lattices as implemented in iMosflm is presented.

How good are my data and what is the resolution?

The new scaling program AIMLESS is described and tests of refinements at different resolutions are compared with analyses from the scaling step.

Better models by discarding data?

Making the most of hard-won data in protein crystallography: to keep or not to keep, that is the question.

A Medipix quantum area detector allows rotation electron diffraction data collection from submicrometre three-dimensional protein crystals

An ultrasensitive Medipix2 detector allowed the collection of rotation electron-diffraction data from single three-dimensional protein nanocrystals for the first time. The data could be analysed using the standard X-ray crystallography programs MOSFLM and SCALA.

Crystallographic data processing for free-electron laser sources

A processing pipeline for diffraction data acquired using the `serial crystallography' methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah.

The use of a mini-κ goniometer head in macromolecular crystallography diffraction experiments

Hardware and software solutions for MX data-collection strategies using the EMBL/ESRF miniaturized multi-axis goniometer head are presented.

Visualization of membrane protein crystals in lipid cubic phase using X-ray imaging

A comparison of X-ray diffraction and radiographic techniques for the location and characterization of protein crystals is demonstrated on membrane protein crystals mounted within lipid cubic phase material.

Decision making in xia2

The basis for decision making in the program xia2 is described, alongside the framework to support these protocols. Where appropriate, applications of these protocols to interactive data processing are highlighted.

New Python-based methods for data processing

The Computational Crystallography Toolbox (cctbx) is a flexible software platform that has been used to develop high-throughput crystal-screening tools for both synchrotron sources and X-ray free-electron lasers. Plans for data-processing and visualization applications are discussed, and the benefits and limitations of using graphics-processing units are evaluated.

Collecting data in the home laboratory: evolution of X-ray sources, detectors and working practices

Recent developments in X-ray crystallographic hardware related to structural biology research are presented and discussed.

How the ESRF helps industry and how they help the ESRF

The key features of the functionality facilitating proprietary use of the ESRF's structural biology beamlines are described, as are the major advantages, in terms of beamline evolution, of the interaction of the ESRF with the pharmaceutical industry.

Microcrystal manipulation with laser tweezers

Optical trapping has successfully been applied to select and mount microcrystals for subsequent X-ray diffraction experiments.

Squeezing the most from every crystal: the fine details of data collection

This article gives an overview of techniques and procedures for efficient data collection at synchrotron sources.

Robust structural analysis of native biological macromolecules from multi-crystal anomalous diffraction data

Anomalous diffraction signals from typical native macromolecules are very weak, frustrating their use in structure determination. Here, native SAD procedures are described for enhancing the signal to noise in anomalous diffraction by using multiple crystals are described. Five applications demonstrate that truly routine structure determination is possible without the need for heavy atoms.