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Dear all (all on the list of course),
Is it possible to get from CNS to ARP_WARP? Reason is: I have a molecular
replacement solution, which I first checked with CNS (blind refinement
using rigid body, B-factor refinement, EM, annealing in torsion angle
space, EM, B-f refinement). The starting Rfactors for this model (protein
+ 2 ions + a cofactor, zero water) are 27.8 and 33%, the data goes to 1.8
A resolution. The solution is correct in all respects, I would love to do
as much as possible automagically. Such as solvent molecule introduction
and model completion.
So I take the PDB from CNS, add a zest of MTZ file, go into ccp4i and
crash with a cryptic message (failure due to REFMAC). So I decide to
produce a "proper" mtz file using TRUNCATE and crash for the same
reason. Then I remove the ions and cofactor (leaving protein only) and
crash. Same obscure reason. That is when I look into the log file produced
using the GUI.
I should add that such cryptic messages have always so far prevented me
from using ARP_WARP, after a while I get tired and go back to CNS.
Thanks in advance.
Fred.
--
s-mail: F.M.D. Vellieux (B.Sc., Ph.D.)
Institut de Biologie Structurale J.-P. Ebel CEA CNRS UJF
41 rue Jules Horowitz
38027 Grenoble Cedex 01
France
Tel: (+33) (0) 438789605
Fax: (+33) (0) 438785494
e-mail: [EMAIL PROTECTED]
