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Review
. 2018 Feb 1;74(Pt 2):152-166.
doi: 10.1107/S2059798317016709. Epub 2018 Feb 1.

Where is crystallography going?

Jonathan M Grimes  1 , David R Hall  1 , Alun W Ashton  1 , Gwyndaf Evans  1 , Robin L Owen  1 , Armin Wagner  1 , Katherine E McAuley  1 , Frank von Delft  1 , Allen M Orville  1 , Thomas Sorensen  1 , Martin A Walsh  1 , Helen M Ginn  1 , David I Stuart  1
Affiliations
Review

Where is crystallography going?

Jonathan M Grimes et al. Acta Crystallogr D Struct Biol. .

Abstract

Macromolecular crystallography (MX) has been a motor for biology for over half a century and this continues apace. A series of revolutions, including the production of recombinant proteins and cryo-crystallography, have meant that MX has repeatedly reinvented itself to dramatically increase its reach. Over the last 30 years synchrotron radiation has nucleated a succession of advances, ranging from detectors to optics and automation. These advances, in turn, open up opportunities. For instance, a further order of magnitude could perhaps be gained in signal to noise for general synchrotron experiments. In addition, X-ray free-electron lasers offer to capture fragments of reciprocal space without radiation damage, and open up the subpicosecond regime of protein dynamics and activity. But electrons have recently stolen the limelight: so is X-ray crystallography in rude health, or will imaging methods, especially single-particle electron microscopy, render it obsolete for the most interesting biology, whilst electron diffraction enables structure determination from even the smallest crystals? We will lay out some information to help you decide.

Keywords: XFELs; electron diffraction; electron microscopy; macromolecular crystallography; synchrotrons.

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Figures

Figure 1
Figure 1
The development of macromolecular crystallography, with key highlights marked, over the last 100 years.
Figure 2
Figure 2
Automation statistics. (a) Total number of sample exchanges per year from 2013 to 2017 (the 2017 projection is based on current numbers). (b) Sample-exchange times per beamline per year.
Figure 3
Figure 3
The evolution of data-collection rates at Diamond Light Source at two representative beamlines (I03 and I04-1). The chart shows the average data collections per hour versus the runs per year from 2010 to date. Significant upgrades to I03 in terms of automation and detectors are shown, and for I04-1 the installation of a detector and the BART robot and the opening of the XChem facility at Diamond.
Figure 4
Figure 4
Matches between recorded autoprocessing results in Diamond’s ISPyB database and results accredited to Diamond beamlines in PDB depositions.
Figure 5
Figure 5
VMXi user interface in SynchWeb. The marked area (red line) is an example of an area selected for X-ray scanning on the beamline. (b) View of the VMXi sample position, with the plate mounted in front of the beamline imaging system. (c) VMXi mini-hutch, crystallization-plate storage and external robotic arm for plate transfer from storage to beamline.
Figure 6
Figure 6
Recent I23 results and detector. Top panel, anomalous difference Fourier maps at 4σ for thaumatin at λ = 4.96 Å (E = 2.5 keV, left) and λ = 5.17 Å (E = 2.4 keV, right). Peaks disappear beyond the edge. Middle left, anomalous difference Fourier map at 4σ for cyanobactin oxidase which was solved by S-SAD (Bent et al., 2016 ▸) with λ = 3.1 Å; middle right, anomalous difference Fourier map at 1σ for ADP-vanadate in the ABC transporter collected at λ = 2.26 Å (Bountra et al., 2017 ▸). The bottom panel shows the 12 Mpixel PILATUS detector inside the (opened) vacuum endstation.
Figure 7
Figure 7
The acoustic injector conveyor-belt system supports several types of time-resolved serial femtosecond crystallography experiments. (a) The schematic plan designed for the MFX hutch at the LCLS. (b) The optical laser platform enables pump–probe time-resolved SFX with three illumination fibres and two optical gates. A laser intersects with the sample and XFEL pulse in the interaction region. (c) A schematic plan for the O2 reaction chamber used in September 2016 during experiment LN83, where droplets on a tape pass through small orifices separating He, partial vacuum and 100% O2 chambers (Fuller et al., 2017 ▸).
Figure 8
Figure 8
A classic MX experiment. Many of the components are described in the main text of the article. Note in particular that two possible experimental setups are superimposed: one with the detector close in and the second with it pushed back. Owing to the Bragg reflections expanding from an effective source position many metres upstream of the crystal, the spot shape and intensity are not very different in the two experiments, whereas the background scattering, which arises largely from scattering from disordered crystal components, material around the crystal and air scattering from the direct beam between the guard aperture and the backstop, falls off as the square of the distance from that point to the detector and is therefore dramatically reduced at longer crystal-to-detector distances.
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