Content:

• Introduction
• Setup
• Example datasets and tutorials

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Introduction

Here we will collect some information regarding use of our software (during tutorials or when using it on your own) that is particular to the setup during the DLS-CCP4 Data Collection and Structure Solution Workshop (December 1-9 2015).

We will try and keep this page here up-to-date as we get settled in during the course.

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Setup

You need to load a so-called module (every time you open a shell/terminal):

% module load ccp4-workshop

There are different ways of running autoSHARP:

• from within the CCP4i there is an autoSHARP task in

      Experimental Phasing
        --> Automated Search & Phasing
              --> autoSHARP

• this has the advantage for users of CCP4i of presenting a familiar interface
• however, looking at resulting maps and models requires a bit more work (one needs to download/save files first before loading them into Coot)
• when loading MTZ files from SHARP/autoSHARP into Coot you need to select the correct columns for the type of map you want to look at (see here for details if the column naming is not already obvious
• please ensure that you have configured CCP4i correctly to use your browser of choice (e.g. firefox) as so-called "hypertext" viewer

• if you can type run_autoSHARP.sh -h in a terminal (and it comes back with the help message), then everything should be setup correctly for using the command-line interface to autoSHARP. You might want to have a printout of the autosharp_reference_card.pdf handy to help with usage.

• be sure to be roughly familiar with Unix command line (terminal/shell). See e.g. some online tutorials:
• http://www.ee.surrey.ac.uk/Teaching/Unix/unixintro.html
• http://linuxcommand.org/learning_the_shell.php

• this interface has the advantage of creating (at the end) little scripts to present results from various stages of structure solution easily within coot. You can run those using e.g.

          % coot --script 04_coot.scm

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Example datasets and tutorials

There are several examples and tutorials available, e.g.

• tutorials from the CCP4/Montevideo 2015 course: there are some really fast ones given which should easily finish in the short time we have available here

• more example datasets

• or use your own data, especially if you have
• a sequence file (see here for format description)
• a reflection file (merged MTZ or *.sca)
• information about heavy atom(s) (number, f'/f'' etc)