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 ---- output_*1*.mtz
Phaser ----- output_*2*.mtz
Refmac5 --- output_*3*.mtz
(output mtz from the refmac5 after first refining, input is phaser output_*2
*.mtz )
As *Eleanor* sir told in second paragraph of his reply, i got other best
possible space group by running Phaser other than scalepack2mtz space group
( i mean output_*2*.mtz,C2221(Phaser) from output_*1*.mtz, C222
(scalepack2mtz) ) ..
Am right-now using output_*2*.mtz, Is it right to use output_*3*.mtz ?
and
from* Eleanor -- "*scalepack2mtz just run a jiffy to change it."
how to do? am using ccp4 6.0.0 in windows xp
Regards
VMW
On Thu, Mar 1, 2012 at 7:19 PM, Uma Ratu <rosiso2...@gmail.com> wrote:
> Many thnaks for your input.
>
> regards
>
> Ros
>
> On Wed, Feb 29, 2012 at 4:51 PM, Eleanor Dodson <eleanor.dod...@york.ac.uk
> > 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 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
>>
>>
>>
>
--
----------------------------------------------------------------------------------------------
*V . MAHESHWARAN
*Research Scholar,
Centre of Advanced Study in Crystallography and Biophysics,
University of Madras,
Maraimalai campus,
Guindy,
Madras - 600 025
Mob : 09791767934
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