Yes, it's "mode sfcalc" in refmac:
echo mode sfcalc |\
refmac5 mapin density.map hklout density.mtz
As for automating sfall, I've found that using SFSG 1 makes it so all
you need to do is make sure the map has the axis order for P1. I have a
script that checks for this error and re-runs sfall
Thanks to all. Mapmask works. Yes the order to change to is ZXY. Map from
coefficients indeed looks like the directly loaded map, jus the scale is
different (I supplied no reference PDB)
The remaining issue is - a pain to automate.
I tried Refmac- there is a mention of an sfall mode and I trie
Oh…maybe I suggested the wrong order then (Y X Z - for SG 20) ?
…I do realize YXZ is not an XYZ cyclic permutation (whereas ZXY is)…I dug it
from an old script of mine, so now rechecked the FFT doc …but yes, FFT says
that Y X Z is the std axis ordering for SGs higher-than 18…I’m probably missin
Hi Bernhard
I don’t know how you actually calculated your map. But it seems as thus it is
not following the conventional requirement for the FFT calculation, with
regards to the order of the map’s axes (, , , which must be
some permutation of X Y Z). This shouldn’t normally happen, except if so
Use mapmask first:
echo axis Z X Y |\
mapmask mapin1 old.map mapout new.map
For reasons I'm sure made sense at one time, sfall does not seem to know
how to automatically re-order the map axes.
Also, it is generally a good idea to expand to P1 first, and use "SFSG
1" in sfall. There are stil
Hi Fellows,
I am failing on conversion of a ccp4 map to mtz using Sfall
I provide as a scale reference a mtz with FP SIGFP and R free
All cell constants and SG 20 and map headers seem to agree.
But I receive following warning:
*** WARNING - your map spacegroup is different to th
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