[phenixbb] unknown space group problem

Thomas C. Terwilliger terwilliger at lanl.gov
Fri Mar 3 10:20:31 PST 2006

Hi Angela,

Thanks for sending me the data. I'm sorry about the problem reading your
mtz files.  The problem with reading the files is that some of the
amplitudes in the mtz files are very big, leading to overflows written out
as "****" when AutoSol converts them to .sca files.  This problem is fixed
in the current version of AutoSol, but that doesn't help you much.

In the meantime, the solution is to convert the mtz files to sca and scale
them so they don't overflow. I used phenix to do this with

iotbx.reflection_file_converter  idhrem_i23.mtz --label='F_refm101(+)'

to do this. The 3 .sca files seem to run ok now.  I'm having trouble
sending attachments so I didn't attach it, but if you have trouble
reproducing my result I'll be happy to send you the converted files.

All the best,
Tom T
> ----- Original Message -----
> From: Tom Terwilliger <terwilliger at lanl.gov>
> Date: Thursday, March 2, 2006 4:48 pm
> Subject: Re: [phenixbb] unknown space group problem
>> Hi Angela,
>> Thanks!  Yes, could you please rename the zip file to ".txt" and re-
>> send?
>> Our email system deletes all zip files!
>> Thanks!
>> -Tom T
>> 3/2/2006 -0600, you wrote:
>> >I am sending the output where the label error occurs as well as a zip
>> >file with the three merged mtz files. I hope a zip file is okay,
>> if it
>> >isn't, let me know and I can try and get a tar file. These data sets
>> >have been integrated in I23.
>> >
>> >I have been trying to reintegrate the data in H3 as suggested, but
>> >Mosflm is giving me a lot of problems with this space group. The
>> >predictions don't align with the reflections and sometimes it crashes
>> >(this was not a problem with R3 or I23).
>> >
>> >Thanks,
>> >Angela
>> >
>> >X-PMX-Wrap: 60
>> >
>> >An executable email attachment called idhpk_i23.zip
>> >(content_type:application/x-zip-compressed, size:7039478 bytes)
>> was
>> >removed from this message by LANL network as a security precaution.
>> >
>> >Please see http://network.lanl.gov/email/virus-scan.shtml for
>> additional
>> >information.
>> Thomas C. Terwilliger
>> Mail Stop M888
>> Los Alamos National Laboratory
>> Los Alamos, NM 87545
>> Tel:  505-667-0072                 email: terwilliger at LANL.gov
>> Fax: 505-665-3024                 SOLVE web site:
>> http://solve.lanl.govTB Structural Genomics Consortium web site:
>> http://www.doe-mbi.ucla.edu/TB

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