CCP4i2 demo data: GerE (PDB:1FSE)

This structure can be solved quickly by either experimental phasing or molecular replacement and is a good one to try as an introduction to CCP4.

The data are from the crystal structure of GerE, a transcription activator from Bacillus subtilis, which was solved by MAD phasing using the Se signal (V.M.A. Ducros, R.J. Lewis, C.S. Verma, E.J. Dodson, G. Leonard, J.P. Turkenburg, G.N. Murshudov, A.J. Wilkinson and J.A. Brannigan, J. Mol. Biol. (2001) 306 759-771).

With modern software, the structure can also be easily solved by SAD phasing from just the Se peak data using any of the software available. The structure has 6-fold non-crystallographic symmetry (NCS) with 3 distinct dimers in the assymetric unit, however there are only 2 Se atoms per molecule, so the NCS is difficult to determine from the heavy atom coordinates alone. A typical strategy involves density modification without NCS, then automated model building to obtain a preliminary model. This model may be used to provide NCS information for a better density modification calculation.

SIRAS phasing may also be attempted using the native data.

Data files

Last modified: Fri Feb 20 17:26:38 GMT 2015