[ccp4bb] coordinates of TCEP

[Joe]

Hi there,
I suspect my reducing agent TCEP-HCl is bound to my protein in the
crystal. I am trying to put a TCEP molecule into the bulky density,
but could not find any available coordinates of TCEP.
Do you know any where I can download the TCEP coordinates or any where
I can build one starting from its chemical formula?
thanks alot.
-Joe

Re: [ccp4bb] coordinates of TCEP

[Guenter Fritz]

Hi,
if a compound is not in the hic-up data base of the USF 
(http://xray.bmc.uu.se/hicup/)
I usually go to NCBI Pubchem database (TCEP e.g. at 
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=119411loc=ec_rcs) 
, download the sdf file, feed it into a programm that can read it and 
put out a pdb.

Regards,
Guenter