Almost all CCP4 programs will fail if you have no SIGF estimate. You
will need to generate a pseudo set - One way is to read in the F values
twice into "merge mtz files" and label the F as F in one case and as
SIGF in the other
Another is to use the Add Free R option and keep one of the temporary
files generated. This has a column Funi SIGFuni which are I think set to
1 for every reflection. Then you can keep the SIGuni as your SIGF.
There are probably other ways of adding something to act as a fudged
SIGF in SFTOOLS.
Eleanor
Donnie Berkholz wrote:
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Hi all,
I've got a 1.5A pdb solved about 20 years ago as well as the hkl file
for it (with all sigfp's = 0), but I'm having trouble refining it. I
want to refine it to calculate some phases to create a map.
I've imported it into an mtz and tried to run a round of refinement in
Refmac, but it's giving me this error:
"No reflections in resolution bin ???????"
Somebody else ran into this a year ago [1], but their problem seemed
to be with test-set generation. I generated the freeRflags twice, and
both times hit the same error. After exporting the mtz to an hkl again
with mtzdump, everything looked fine.
I tried narrowing down the resolution to just refine in 5-2A, but
still got the same issue. I also tried including the freeR data, but
that also didn't help.
Any ideas?
Thanks,
Donnie
1. http://www.dl.ac.uk/list-archive-public/ccp4bb/2005-01/msg00399.html
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