Re: [ccp4bb] MTZ to Shel-X?

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CCP4bb <-- 2007 <-- March 2007 <-- 05 March 2007

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From: skorda {- at -} WISTAR {- dot -} ORG
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Subject: RE : MTZ to Shel-X? + Process Se-labeled datas
From: Nicolet Stefan nicolet_stefan {- at -} GMX {- dot -} CH
Date: 2007-03-05

Subject: Re: MTZ to Shel-X?
From: Artem Lyubimov lyubimov {- at -} CALMAIL {- dot -} BERKELEY {- dot -} EDU
Date: 2007-03-05

Of course, if the refinement is not too far along, you could start
over and first import the scaled data into SHELX, generate the R-free
flags using SHELXPro, and THEN use mtz2various to convert the data to
MTZ format whilst taking care to keep the original R-free flags.
Worked very well for me.

Art

On Mar 1, 2007, at 12:41 PM, Martin Hallberg wrote:

> I would probably prioritize keeping the same R-free set (thus using
> the F^2 output by mtz2various) over
> going through the scalepack format and loosing track of it.
> You can however use XPREP to transfer the R-free set from the
> "inferior" F^2 HKLF4 file output by mtz2various to the proper
> intensities read from the scalepack file generated by mtz2sca. Then
> you can write out an HKLF4 file for refinement in SHELXL-97. That
> HKLF4 file will have proper intensities and the same Rfree set that
> you have used in Refmac5 (or perhaps Restrain?). But then one would
> wish that mtz2various did this from the beginning...
>
> Best regards,
>
> Martin
>
> On Mar 1, 2007, at 7:58 PM, Ethan Merritt wrote:
>
>> On Thursday 01 March 2007 10:17, Ian Tickle wrote:
>>>
>>> All, I thought this would be a simple task, but for the life of me I
>>> can't see how to do it! All I want to do is convert an MTZ file to
>>> Shel-X format for refinement. I thought it would take me 2 secs,
>>> but
>>> it's taken me at least 5 attempts, and it's still not right!
>>
>> Do the conversion on the shelx side, rather than the CCP4 side.
>>
>> http://shelx.uni-ac.gwdg.de/~tg/mtz2sca/mtz2sca.html
>>
>
> .
> B. Martin Hallberg, PhD
> Molecular Cell Biology Program
> Department of Cell and Molecular Biology
> Karolinska Institute
> Nobels väg 3
> SE-171 77 Stockholm

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CCP4bb <-- 2007 <-- March 2007 <-- 05 March 2007

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Subject: RE : MTZ to Shel-X? + Process Se-labeled datas
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Date: 2007-03-05