Beamline Phone Number:
+44 (0) 1235 778979
Principal Beamline Scientist:
Frank von Delft
Tel: +44 (0) 1235 778997
E-mail: frank.von-delft@diamond.ac.uk
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I04-1 is a fixed wavelength monochromatic beamline, with its undulator in I04's straight section. The beamline was originally aimed at high-throughput data collection for well-diffracting crystals, with off-the-shelf robotics and a stable beam thanks to a simple beamline design. However, it is now fully part of the routine MX user program, for both academic and industrial users alike, since the constraints (5-fold weaker beam than I02/3/4, fixed energy) affect only a subset of MX experiments.
As of April 2015, the beamline is also offering a world-first, namely routine medium-throughtput fragment screening by crystal structure, including all steps from crystal soaking and harvesting to data analysis. Dedicated weekly beamtime is available to trial eventual full roll-out to the user program; full details and application process are here.
Experiment hutch overview
Experimental hutch, take II.
Samples, samples and more xchem samples!
LabXChem - enabling users to mount hundreds of soak samples per day!
The undulator gap-narrowing upgrade (doubling the flux, Nov 2013). Left: undulator with reshimmed magnets waiting on the ring roof. Right: new gap vessel (through ring roof).
As result of BART installation, in situ is no longer available on I04-1. But now anyway far better on I03 and I24.
New BART robot installed on I04-1 too - 37 pucks, 592 samples, 22sec exchange times! First use in anger: 980 datasets in <40 hours.
Large Pilatus 6M detector now installed
Collision sensing installed for robot
HC1 is no longer available on I04-1 for routine beamtime
Washer is working, FINALLY! Thanks for your patience. Hopefully it actually washes :)
Crystals now spins FAST during alignment! We spin it at 1rpm...
The sample annealer is back in operation!
GDA GUI focus now follows the process being used. For instance, when centring the focus goes to the Alignment tab, or when the queue is paused, the focus goes to Data Collection > Command Queue. And when the required action is executed, the focus goes back to where it was before the action prompt.
Apertures are now autocentred automatically every time a new aperture size is requested. The process is: autocentre beam then autocentre requested aperture.
Mini-kappa back in action! Automatic crystal axisalignment strategy also available.
You can now select multiple lines in the GDA Log Panel Ctrl- and Shift-click. They ae copied to the X buffer and you can paste with a middle/wheel click.
Mini-kappa temporarily unavailable - please discuss with your local contact.
Go to GDA - Messages- Beamline notes to read the message of the day. Click here for more.
A mechanical catch was installed near the goniometer.
New ApertureCentring script.
There is an annealer in I04-1 now.
Hardwired to 2 seconds for the moment.
New flux: 3x more than before (0.6E11ph/s now @70um aperture)
Right-click on LN2 regulation brings up menu with "On" / "Off".
Go to: New GDA, top banner, LN2 regulation light
A console tab is now open by default
Improved robot reliability (pin pickup).
We're observing far fewer failed pin pick-ups this run.
New sample centring (face on) available
New in GDA: Beam visualisation, rotation axis alignment and mono warming buttons
Better accuracy for fast grid scan
I04-1 is a child of the high-throughput approach pioneered in industry, where it is axiomatic that the best way to study ligand binding involves developing a well-diffracting crystal system, which allows for the rapid X-ray data collection necessary to observe the binding of the many compounds generated by medicinal chemistry. The implications for a beamline are that flux and flexibility are less important than stability and speed.
In I04-1, the lower flux was a necessary consequence of the shorter undulator, but stablity was gained through the monochromator not needing to tunable. However, in the years since the beamline's design, the biggest contribution to dataset speed and experimental phasing has come from elsewhere entirely, namely the Dectris continuous-readout, noise-free Pilatus detectors, now installed on all MX beamlines. As a consequence, it is only a subset of MX experiments for which I04-1 cannot provide useful or even excellent data, including SAD phasing or very small crystals; the beamline is thus fully part of the MX user program.
The research focus is on taking high-throughput approach to its logical extreme, namely all aspects of implementing and exploring routine medium- throughtput fragment screening by crystal structure. This involves a lot more than just the X-ray experiment, and since late 2012 the beamline has been partnered with the Protein Crystallography group of the SGC in Oxford - more info on the PX website.
| Energy | fixed, monochromatic: 0.920Å / 13.53 keV |
| Experimental phasing | SAD: optimal for Br, good for Se |
| Flux (ph/sec) | 3.5 x 1011 (70um aperture, 300mA ring current) |
| Beam size options (µm): |
|
| Detector | Pilatus 6M-F (25Hz) |
| Maximum resolution (Å) | 1.41 / 1.29 / 1.09 (hor / vert / corner) |
| Dataset time, typical | 90-200s (Standard Pilatus: 180° @ 0.1° @100% beam) |
| Sample changer | Diamond BART with unipucks |
| Sample exchange time | < 20s |
| No. of pins in dewar | 592 |
| Pins and Pucks | SPINE standard pins (only!) and Unipucks |
| Samples rate (xtals/hour) | 15-30 (manual, user centring) 15-20 (queued, automatic centring) |
| Room temperature data collection | HC1 Humidity Controller, integrated into setup - available on request |
Please discuss your requirements with a member of the beamline team before your experiment.
I04-1's wavelength is fixed at the Bromine K edge (E = 13530 eV, λ = 0.9163 Å), where a strong anomalous signal can be measured for most commonly-used heavy atom derivatives (see figure). SAD is usually very effective here - unsurprisingly: thanks to modern detectors and phasing algorithms, tunability is essential only for special cases, especially if the experiment is done carefully (see e.g. Krojer, Pike, von Delft, Acta D 2013)
Estimated anomalous difference at 0.92Å resolution for common elements. These were calculated assuming: for all elements, 1 fully occupied heavy atom site per 300 residues; for Se, 1:42 heavy atoms:residue; and using the formula derived from Smith, J., Curr. Opin. Struct. Biol. vol1, p1002 (1991):
ΔF/F=sqrt(Nanomalous/2)*2f''/avg(Fp)=sqrt(Nano/2)*2f''/sqrt(346Nresidues)=2f'' * sqrt(1/692) * sqrt(Nano/Nresid) .
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