Multi and serial data collection and processing

An introduction to the 2018 CCP4 Study Weekend special issue.

Challenge data set for macromolecular multi-microcrystallography

Synthetic macromolecular crystallography diffraction-image data were generated to demonstrate the challenges of combining data from multiple crystals with indexing ambiguity in the context of heavy radiation damage. The nature of the problems encountered using contemporary data-processing programs is summarized.

Journey to the center of the protein: allostery from multitemperature multiconformer X-ray crystallography

Crystallography at multiple temperatures can reveal the collective shifts of alternative conformations that underlie allosteric communication through protein structures.

ZOO: an automatic data-collection system for high-throughput structure analysis in protein microcrystallography

An automated data-collection system named ZOO has been developed. This system enabled faster data collection, facilitated advanced data-collection and data-processing techniques, and permitted the collection of higher quality data.

Resolving polymorphs and radiation-driven effects in microcrystals using fixed-target serial synchrotron crystallography

Multiple dose-dependent room-temperature structures of copper nitrite reductase were determined from microcrystals in a single silicon nitride fixed-target chip. The separation of crystal polymorphs into distinct structures is described, together with the characterization of X-ray-irradiation effects through the dose series.

Strategies for sample delivery for femtosecond crystallography

Strategies for sample delivery of macromolecular crystals at X-ray free-electron lasers are reviewed, covering injection methods, fixed-target approaches and hybrid methods.

Sample delivery for serial crystallography at free-electron lasers and synchrotrons

Current developments and challenges for serial sample delivery at synchrotrons and X-ray free-electron lasers are reviewed, including the new megahertz repetition-rate machines, with an emphasis on liquid injection and high-viscosity extrusion.

Long-wavelength Mesh&Collect native SAD phasing from microcrystals

A long-wavelength mesh data collection using a size-tailored microbeam from concanavalin A microcrystals with linear dimensions of less than 20 µm allowed experimental phase determination using the anomalous signal from naturally occurring Mn²⁺ and Ca²⁺ ions.

Choosing your (Friedel) mates wisely: grouping data sets to improve anomalous signal

Merging statistics are evaluated in multi-crystal single-wavelength anomalous diffraction phasing and are used to optimize the anomalous signal.

Radiation damage in protein crystallography at X-ray free-electron lasers

Research in the area of protein crystallography at X-ray free-electron laser sources is summarized from the perspective of radiation damage, including its mechanisms and effects, ways to minimize it and a comparison with the damage observable at synchrotrons.

Processing serial crystallography data with CrystFEL: a step-by-step guide

A step-by-step guide to processing serial crystallography data from X-ray free-electron lasers and synchrotron sources using CrystFEL is provided.

Resolving indexing ambiguities in X-ray free-electron laser diffraction patterns

An automated method is presented that diagnoses indexing ambiguities and produces a consistent indexing choice for the large majority of diffraction images.