Dear Samuel,
On Mon, Feb 04, 2019 at 11:39:58AM +0000, Samuel Davis (PG Research) wrote:
> I'm wondering if anyone knows if it is possible to turn off the bulk
> solvent modelling in Refmac5, for the purpose of generating Polder
> maps? I know that an option for Polder maps is directly implemented
> in Phenix, but we ideally want to use Refmac5, as we have used it
> for the rest of our refinement and want to keep it consistent if
> possible.
And if you want to try the original implementation of the underlying
idea as an alternative, have a look at the ligand detection mode and
maps [1] produced by BUSTER [2]. See also [3] and some early examples
of their usefulness [4-5].
Cheers
Clemens
[1] https://www.globalphasing.com/buster/wiki/index.cgi?LigandDetectionModes
[2] https://www.globalphasing.com/buster/
[3] Vonrhein, C., & Bricogne, G. (2005). "Automated Structure
Refinement for High-throughput Ligand Detection with
BUSTER-TNT". Acta Crysta A61, C248.
[4] Thoma, Ralf, et al. "Insight into steroid scaffold formation from
the structure of human oxidosqualene cyclase." Nature 432.7013
(2004): 118.
[5] Ekroos, Marika, and Tove Sjogren. "Structural basis for ligand
promiscuity in cytochrome P450 3A4." Proceedings of the National
Academy of Sciences 103.37 (2006): 13682-13687.
--
*--------------------------------------------------------------
* Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com
* Global Phasing Ltd., Sheraton House, Castle Park
* Cambridge CB3 0AX, UK www.globalphasing.com
*--------------------------------------------------------------
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