NCS operator generation

[Kevin Cowtan]

In article <4mv8tu$far at mserv1.dl.ac.uk> "M. Hough" <mhh> writes:

 >Does anybody know how to calculate NCS operators for the following two cases.
 >
 >(1) Between two identical molecules in the asymmetric unit (Space group 41212)
 >, 
 >given the positions and MR - solutions  for each.
 >
 >(2) Between the alpha1,alpha2 and beta1, beta2 subunits of hemoglobin.
 >
 >I need the above to use NCS averaging on my density maps

Since you are at Daresbury I guess you could use the CCP4 programs to
do the jobs:

(1) The program "ROTMAT" will do exactly this given the two solutions
as 'INPUT' and 'TARGET' orientations.

(2) This sounds like a job for "LSQKAB".

See the man pages for each of these programs.
-- 
-----------------------------Dr. Kevin Cowtan-----------------------------
Protein Structure Group, University of York, England.   +44 (0)1904 432565
cowtan at yorvic.york.ac.uk             http://www.yorvic.york.ac.uk/~cowtan/

                 'Man is a giddy thing' - Benedick, Much Ado About Nothing