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Dear Bernhard,
many years ago, I tried to re-iterate the application of the deformation
matrix given by WHATCHECK and re-refinement with XPLOR - it did not show
any sign of convergence to "final" cell constants and I stopped after
app. five iterations (or so) and initiated a little dicussion on the
CCP4BB. After that, I only took notice about the deformation matrix
without applying it anymore.
Best regards,
Dirk.
Bernhard Rupp wrote:
Given that, the assumption made by
whatcheck
that the cell should be compatible with known bond restraints remains
reasonable. Unfortunately, as mentioned, the remedy is unclear and I yet
need to see a case where the - in principle valid - application of the
deformation matrix makes a significant difference in biological
interpretation.
Why it is not selfconsistent and does not converge and often flips around
when
applied I do not quite understand. Has anyone ever iterated this to the
bitter end of
(non)convergence?
best regards, BR
--
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Dirk Kostrewa
Paul Scherrer Institut
Life Sciences, OFLC/110
CH-5232 Villigen PSI, Switzerland
Phone: +41-56-310-4722
Fax: +41-56-310-5288
E-mail: [EMAIL PROTECTED]
http://sb.web.psi.ch
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