[ccp4bb]: ESD of distances!

[<rams@poori.biochem.uiowa.edu>]

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Hello All,

I have just completed refinement of a small protein at 1.0A resolution.
I used SHELX full matrix refinement.  I have ESD's for every parameter I 
refined.  Shelx ouputs Bond lenghts and Bond Angles with ESD's - which is 
great.

As a small molecule crystallographer in my previous birth, I used a 
program  called PARST (by Prof. Nardelli) to calculate the Min and MAxi 
distances between atoms taking into account the B-factors of atoms.  I 
cannot use PARST now as my molecule is too big.

I am wondering if there is a place where all the formula for doing such 
calculations exists?  I would appreciate anybody pointing me to the right 
place or the right program to do this for proteins.

Thanks.

Rams.

P.S:  I am now refining two more proteins at this resolution the sizes are 
from 60AA in asym, 325AA in Asym unit and 1500AA in asymm unit.  So, I do 
not want to be changing dimensions in PARST to do 1500AA.....


-- 
S. Ramaswamy
Department of Biochemistry.
University of Iowa.