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 *-------------------------------------------------------------- ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
