: [ccp4bb] MTZ file
To: CCP4BB@JISCMAIL.AC.UK
Mahesh,
You should always use output_1.mtz for refinement.
Dont use output_2. mtz for further refinement instead use some ccp4 utilities
to change output_1.mtz (C222) to say output1_mod.mtz (C2221). This will become
your master file for all
it like in
HKL2000. You could use SFtools and CAD also I guess. These three in all CCP4.
There may be few more in CCP4 on windows, others could give good suggestion
than me.
Hope this helpsRaj
Date: Wed, 14 Mar 2012 16:58:34 +0530
From: mahes1...@gmail.com
Subject: Re: [ccp4bb] MTZ file
Sorry my answers were confusing..
There are two problems. 1) When you finish data processing you should have
the correct point group, but you may not have the correct spacegroup (SG).
You will get an mtz file after processing, but may have to correct the SG
later.
Eg an orthorhombic point gr
Dear crystallographers,
According *UMA RATU*'s mtz labellings,
*Vellieux Frederic *sir answered, output of the scalepack2mtz is
used as master mtz for all refining (refmac5) input(if i am wrong, sorry ).
am confused when Eleanor sir answered...
here my labellings !!!
scalepack2mtz o
Many thnaks for your input.
regards
Ros
On Wed, Feb 29, 2012 at 4:51 PM, Eleanor Dodson
wrote:
> 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
Hi,
Just one correction to this. Phaser doesn't substitute values with the same
name in an output MTZ file. To get the anisotropy corrected F and SIGF values,
you have to run phaser in the separate anisotropy correction mode, and even
then it appends the string "_ISO" to the column names and
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
Thank you very much!
It is clear for me now.
Cheers
Ros
On Wed, Feb 29, 2012 at 9:18 AM, Vellieux Frederic wrote:
> Hi,
>
> The refinement program generates an mtz file with map coefficients
> (including difference Fourier coefficients) so you should use that one for
> model rebuilding in coo
Hi,
The refinement program generates an mtz file with map coefficients
(including difference Fourier coefficients) so you should use that one
for model rebuilding in coot;
for the next refinement rounds, at the beginning of each round you
should provide the initial mtz file coming from data pr
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
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