Recent advances on automation and semi-automation of user experiences on MX data collection driven by target dose on Diamond Light Source I04
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2023-08-22 |
| Journal | Acta Crystallographica Section A Foundations and Advances |
| Authors | Aragao, Pierpaolo Romano, Marco Mazzorana, R. Flaig |
| Institutions | Diamond Light Source |
Abstract
Section titled āAbstractāDiamond Light Source currently operates seven beamlines for macromolecular crystallography [1].I04 [2,3] is an energy (6-18 keV) and beam size (5-100 microns) tuneable microfocus beamline suitable for projects ranging from large scale high throughput ligand screening to difficult single or multiple anomalous dispersion experiments.These large spectrum capabilities are built on top state of the art hardware equipment and software developments.The hardware highlights are a multi-axis goniometer for crystal alignment and X-ray centring, a large and very fast frame rate pixel array detector for diffraction data collection and the use of compound refractive index lenses for focusing.The software stack includes the diamond wide data acquisition and GUI software GDA [4][5] as well as the SyncWeb interface [6] for ISPYB [7].Collecting at its full potential I04 can load a sample, centre it automatically using X-ray diffraction at two different orientations and collect a 7.2 second rotation dataset of 360 degrees in less than 2 minutes providing on average over 32 samples throughput per hour.I04 is also part of the recent Diamond MX beamline developments on the use of Unattended Data Collection (UDC) [8] where the only interaction of the users with the beamline is done prior to the beamtime on defining how do they want to collect their data based on a series of pre-set recipes (unpublished).In addition to UDC, I04 provides onsite and remote access capabilities and has special tools like built-in Raddose3D [9] calculator to help design experiments for optimal data.Here we present a brief overview of the beamline automation in data collection including the recent enhancements on using dose to drive data collection.The latter allows both the unattended data collection as well as queues of experiments dialling dose instead of an exposure (Figure 1, Figure 2).This enhancement is vital to open the automation avenue but also training of new generations on how to collect data without using an urban legend type of knowledge that passes from older to younger generation orally.Its major benefit is that it permits, driven from a mix of prior known and live data, not to compromise on radiation damage as well as not under exposing a diffracting crystal.