Aaagh -
This is a nightmare..
By default the CCP4 system has the FreeRflag as 0 (it can be changed)
and CNS has the test set flagged as 1.
f2mtz has a bit of jiggery-pokery which you may have invoked accidently
which tries to convert the CNS/XPLOR test set 1/ working set 0 to mtz
convention; test = 1, becomes freerflag 0, and the other working set
records are assigned random values ne 0.
But it prob. should only be invoked once if at all!
Eleanor
Nat Echols wrote:
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I just wanted to double-check something here:
How do the import/export programs treat CNS/XPLOR files in relation to
MTZ files? I have been switching back and forth between formats for
reasons best left unexplained, and I've been using 0 as the test flag
in both CNS and CCP4. At one point I discovered that a file that had
gone from MTZ->CNS->MTZ ended up with the test set marked 1 and the
rest marked 0 - and I was refining against my 5% Rfree reflections alone.
Do any of the programs change the flag? I would prefer to keep the
same convention in both formats - e.g. the CCP4 standard of 0-19 with
0 the test set. At some point this appears to break.
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