We assume at the moment that the setup will be extremely similar (identical?) to last years workshop: so check here for the moment.

Content:

• Introduction
• Running jobs
• Examples

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Introduction

Here are some maybe more site-specific notes for the [DLS-CCP4 Data Collection and Structure Solution Workshop www.ccp4.ac.uk/schools/DLS-2018/index.php] held at Diamond in December 2018.

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Running jobs

Our software is usually driven by commands within a terminal (shell) - although there is a task for running autoSHARP within the CCP4i (not CCP4i2). We recommend using that command-line interface, since it gives you full access to all features and tools of our software packages. Once you get used to this way of running programs it will become a very powerful way of running different programs (or different trials) on a large number of datasets.

You should be able to run jobs exactly as they are presented on the tutorial pages (for SHARP/autoSHARP or autoPROC) and described on the reference cards (autoSHARP, autoPROC) and in the manuals (SHARP/autoSHARP, autoPROC).

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Examples

You could run experimental phasing with the data you collected during the workshop. Or have a look at the examples we provide here: just pick one of those examples - maybe one that will run quite quickly - and see what steps the program is performing. You could also pick just one of the various wavelength datasets for the MAD examples: some will work even with a single wavelength (SAD), while some might not work as well. Why is that?

A good way of getting started is to run

run_autoSHARP.sh -h

to get a help message. At the end it will show some example commands for typical situations (SAD, MAD, SIRAS, partial model etc) that you should be able to easily adapt to your situation. Please note that

• If you don't have a sequence file handy, just give it the number of amino-acid residues per monomer (via -nres <N> flag). Remember that you will have to specify the number of Se or S atoms (per monomer) if doing Se-MET or S-SAD in that case (since autoSHARP won't be able to determine the number of expected sites from the sequence)

• If you didn't do a fluorescence scan and you are not collecting close to the edge, just giving the wavelength value should be ok.

• To speed things up - or for testing different approaches - you could add the -nobuild flag to the command: autoSHARP will then stop after the initial density modification step. If everything worked well, you should have some interpretable electron density maps to see if the structure is solved. And if something (HA detection, hand determination etc) didn't work, no time will be wasted trying to build into an uninterpretable map. You can always re-run autoSHARP without this flag for successful jobs.

• Remember to load the LISTautoSHARP.html file (inside the directory created by the autoSHARP run - usually autoSHARP/LISTautoSHARP.html) into a browser (e.g. firefox) to follow the progress of the job - hitting the reload button from time to time.