I am not quite sure if this is a bug report, or advice for other people
or what.
Essentially I wanted an mmCIF of a refmac refined structure for
deposition. The CCp4i2 "prepare files for deposition" gives an mmcif
with a Rfree several % higher than my best refinement. Essentially this
appears to be the result of a zero cycles run of refmac. Giving the
output TLS file (from runs that produce output with or without added
contribution to B factors) does not solve this problem
However the latest upgrade of ccp4 does give an MMCIF from the Refmac
job that can be exported with the desired Rfactors.
Presumably this is the route to deposit. What is the purpose then of
the "Prepare files for deposition job" in terms of cordinates. The
reflections cif file is useful.
Best wishes
Nick
--
Prof Nicholas H. Keep
Executive Dean of School of Science
Professor of Biomolecular Science
Crystallography, Institute for Structural and Molecular Biology,
Department of Biological Sciences
Birkbeck, University of London,
Malet Street,
Bloomsbury
LONDON
WC1E 7HX
email n.k...@mail.cryst.bbk.ac.uk
Telephone 020-7631-6852 (Room G54a Office)
020-7631-6800 (Department Office)
Fax 020-7631-6803
If you want to access me in person you have to come to the crystallography
entrance
and ring me or the department office from the internal phone by the door
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