mtz(1) will contain h k l F SIGF I SIGI and optionally F+ SIGF+ and F-
SIGF- This is your master file, providing the space group is correct
It may NOT have the correct space group however - MR searches may select
one space group from several possible ones. If the final SG is different
from the one specified after scalepack2mtz just run a jiffy to change it.
e.g.
mtzutils hklin1 scal1.mtz hklout scal2.mtz
symm SGname
end
then use scal2.mtz as your master..
The output from phaser will have the same F but after anisotropic scaling.
There will be other columns suitable for input to coot
the output from REFMAC will also give a scaled F plus extra columns .
Always start each new refinement with your master mtz as input..
coot will automatically select the best output from PHASER or REFMAC to
calculate maps. The columns FWT and PHWT are used to generate a
2mFobs-DFcalc map The columns DELFWT and PHDELWT generate a mFobs-DFcalc
map
Eleanor
On Feb 29 2012, Uma Ratu wrote:
Hello,
I have a question about .mtz files used in model building.
Here is how I did:
Diffraction data - HKL 2000: .sca
CCp4i: scalepack2mtz: .mtz (1)
Phaser: In: template pdb & .mtz(1)
Out: model .pdb(1) & .mtz(2)
Refmac5: model .pdb(2) & .mtz(3)
Here is the question:
1. Coot check and refinment: which mtz file shoudl I use?
2. With further refinemnt by refmac5, which mtz file should I use?
3. When I deposit data, which mtz file to use?
4. What is the difference between .mtz(1) and the .mtz files generated from
"phaser" and "refmac"?
Thank you for advice
Ros
--
Professor Eleanor Dodson
YSNL, Dept of Chemistry
University of York
Heslington YO10 5YW
tel: 00 44 1904 328259
Fax: 00 44 1904 328266
