Quickstart guide to BUSTER

1.  The full refinement package referred to as BUSTER is made out of various components:

• [PDF]  autoBUSTER: a set of tools and scripts to run structure refinement with BUSTER. This is the main interface for running BUSTER.

• [PDF]  Gelly: has the dual role of (1) dealing with the calculation of the geometric restraint function, featuring in particular the full Engh & Huber (1999) dictionary of protein restraints and a new approach to NCS, and its partial derivatives with respect to atomic coordinates; and (2) pooling this information with that produced by BUSTER-TNT to drive a state-of-the-art optimiser that iteratively carries out the refinement itself.

• [PDF]  MakeTNT: a set of tools for translating restraint dictionaries in the format used by other refinement packages, and for producing restraint dictionaries from coordinates. Used by autoBUSTER when it encounters a new ligand.

• [PDF]  BUSTER-TNT: handles the operations involved in consulting the X-ray data via a likelihood function, given a fixed atomic model and the optional specification of a "missing-atom channel": generating a smooth solvent mask, optimising a small set of scaling parameters, and computing partial derivatives of the log-likelihood function with respect to atomic coordinates and displacement parameters (the latter anisotropic, if TLS refinement is required).

  The documentation for BUSTER-TNT is quite out of date in parts, and the following Roadmap may be useful.

2.  After the installation it should be easy to use the autoBUSTER interface for running refinements:

1. setup the environment:

source /where/ever/buster/setup.csh                  # tcsh/csh
  - or -
. /where/ever/buster/setup.sh                        # bash/zsh/ksh/sh

2. run the "refine" command with the help (-h) flag to get a list of command-line arguments:

refine -h
    

3.  The BUSTER Wiki provides tutorials and examples illustrating various modes of use of the program, and more will be added.