Hi,
I'm not aware of a program with an option to display channels in crystals but
if you use any of the currently available molecular display program and ask to
display symmetry-related molecules + adjacent unit cells, it should give you a
good enough idea of the spaces between molecules. Using programs for
calculation of intermolecular distances would also be helpful here.
Independently of the calculation, I would try soaking first and consult the
calculations later
(in the spirit of Rossmann's American method: shoot first ask later).
Cheers,
Boaz
Boaz Shaanan, Ph.D.
Dept. of Life Sciences
Ben-Gurion University of the Negev
Beer-Sheva 84105
Israel
E-mail: bshaa...@bgu.ac.il
Phone: 972-8-647-2220 Skype: boaz.shaanan
Fax: 972-8-647-2992 or 972-8-646-1710
________________________________________
From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Reza Khayat
[rkha...@ccny.cuny.edu]
Sent: Friday, June 27, 2014 2:00 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Solvent channels
Hi,
I'd like to do some soaking experiments with a relatively large molecule. Can
someone suggest a program/method to display the solvent channels of a
crystal? We have the crystal structure. I'd like to see if the channels are
large
enough to allow the molecule to travel to the hypothesized binding site.
Thanks.
Best wishes,
Reza
Reza Khayat, PhD
Assistant Professor
The City College of New York
Department of Chemistry, MR-1135
160 Convent Avenue
New York, NY 10031
Tel. (212) 650-6070
www.khayatlab.org
