Refinement with CCP4

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Refinement module

Model refinement involves the adjustment of the parameters of the atomic model (i.e. the positions and other properties of the atoms) in order to better explain the observed structure factors. This leads to a more accurate model.

[edit] Using refinement tools in CCP4

Refinement tools in CCP4 are all located in the 'Refinement' module of CCP4i, accessed through the modules menu in the top left hand corner of the main CCP4i window.

[edit] Refinement tools in CCP4

CCP4 provides the following tools for automated refinement:

• Refinement with Refmac5:
  The REFMAC program can carry out rigid body, tls, restrained or unrestrained refinement against Xray data, or idealisation of a macromolecular structure. It minimises the coordinate parameters to satisfy either a Maximum Likelihood or Least Squares residual.

[edit] Supporting tools

• Create/Edit TLS File
  Create a TLSIN file for input to Refmac, or adjust a previously generated one.

[edit] Third party software which can be used with CCP4

The following third-party packages may also be used from within the CCP4i graphical user interface, if they have been installed at your site: