These days I always ask people to send me the XDS_ASCII.HKL file if they
used XDS, then I can be sure that it is really UNMERGED, which has many
advantages (and I can read it into hkl2map, shelxc or xprep directly).
George
On 01/17/2013 10:37 AM, Graeme Winter wrote:
> Hi Sebastiano,
>
> If they hand you an *unmerged* mtz file containing scaled data you can
> do this, by remerging the data with Scala or Aimless. Equivalently the
> unmerged output of scalepack or XSCALE (or XDS CORRECT)
>
> If however you have merged data then you have lost this information,
> though completeness and Mn(I/sig) are available, but not Rsym / Rpim /
> multiplicity etc. Unmerged files are good :o)
>
> Cheerio,
>
> Graeme
>
>
>
> On 17 January 2013 09:18, Sebastiano Pasqualato
> <[log in to unmask]> wrote:
>>
>> Hi all,
>> maybe a silly question, but I can't figure this out.
>>
>> Is there a piece of software to calculate "Table I statistics" such as Rsym,
>> Mn(I/sigI), Multiplicity, Completeness, from a structure factors file
>> already containing merged structure factors?
>>
>> That is, if somebody hands me an mtz file he used to solve a structure, how
>> can I determine the overall quality of the collected data, without having
>> access to the processing logs?
>>
>> Thanks in advance,
>> ciao,
>> Sebastiano
>>
>> --
>> Sebastiano Pasqualato, PhD
>> Crystallography Unit
>> Department of Experimental Oncology
>> European Institute of Oncology
>> IFOM-IEO Campus
>> via Adamello, 16
>> 20139 - Milano
>> Italy
>>
>> tel +39 02 9437 5167
>> fax +39 02 9437 5990
>>
>> please note the change in email address!
>> [log in to unmask]
>>
>>
>>
>>
>>
>>
>
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582
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