Re: [ccp4bb] XDS to MTZ for SOLVE

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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From: Maneesh Yadav yadavm {- at -} SCRIPPS {- dot -} EDU
Date: 2007-03-07

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Subject: Re: XDS to MTZ for SOLVE
From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-03-07

I believe that solve acknowledges the 'LABIN' keyword, so you should be
able to use an mtz-file with whatever additional labels.

Tim

--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

GPG Key ID = A46BEE1A

On Wed, 7 Mar 2007, Santarsiero, Bernard D. wrote:

> OK, thanks to everyone.
>
> The MTZ file can be used, but without the IMEAN and SIGIMEAN entries
> included. I could have tried that too.
>
> The SHELX unmerged file option works as well.
>
> Thanks again.
>
> Bernie
>
>
>
> On Wed, March 7, 2007 9:58 am, Eleanor Dodson wrote:
>> But SOLVE will read an mtz file?
>>
>> I dont think you need to do this..
>> Eleanor
>>
>> Santarsiero, Bernard D. wrote:
>>> Not purely a ccp4 question, but an MTZ file is involved, so stick with
>>> me.
>>>
>>> I've collected a SAD data set, and processed with XDS. I can use XDSCONV
>>> to generate an MTZ, SHELX, and CNS file. I chose the MTZ file since it
>>> keeps the intensities. SHELX does too (the F**2), but has separate lines
>>> for (h,k,l) and (-h,-k,-l). The MTZ file has hkl,IMEAN, SIGIMEAN, I+,
>>> SIGI+, I-, SIGI-.
>>>
>>> I used mtzdump (or could use MTZVARIOUS) to convert this file to a
>>> simple
>>> ASCII file, and then extracted just the hkl, I+, SIGI+, I-, SIGI-. Since
>>> CCP4 fills in all of the reflections in an ASU, I removed those
>>> reflection
>>> entries with SIGIMEAN = -999.0.
>>>
>>> I have a file with has some entries with -999 (for the non-measured
>>> value), especially those in the centric zones.
>>>
>>> For SOLVE, does it identify entries with a value of -999 as a
>>> placeholder,
>>> or should I entirely removed those from the data file? I used the
>>> options
>>>
>>> PREMERGED
>>> READFORMATTED
>>> READ_INTENSITIES
>>>
>>> in SOLVE. What if I measured I- but I+? That's why I left them all in.
>>>
>>> Suggestions on what is best for the solve run? I'm concerned that it's
>>> interpretting the -999 as a real measurement.
>>>
>>> Bernie Santarsiero
>>>
>>>
>>>
>>
>

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: How to get rid of Membrane formed on hanging droplets?
From: Maneesh Yadav yadavm {- at -} SCRIPPS {- dot -} EDU
Date: 2007-03-07

Next message:
Subject: MAX-lab beamtime
From: Thomas Ursby thomas {- dot -} ursby {- at -} MAXLAB {- dot -} LU {- dot -} SE
Date: 2007-03-08