Dear XDS users,
here is the update to the update:
a) I was wrong when I wrote that the bug with latest XDSCONV and filetype CCP4 only occurs when FRIEDEL'S_LAW=TRUE; that setting does not matter (thanks Miguel)
b) fortunately there is now a new XDS "build" (i.e. not adding new functionality) available, for academic users, from http://xds.mpimf-heidelberg.mpg.de/html_doc/downloading.html which fixes this. Additionally, this "build" also has enhancements in handling of the frame cache, so particularly if you increase NUMBER_OF_IMAGES_IN_CACHE beyond the default, processing should be faster. This may be of particular benefit to Eiger data processing, but also helps with compressed frames (.bz2, .gz).
I take the opportunity to mention that XDSGUI (see http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/XDSGUI ) was also recently updated. The new version has many bug fixes, and features a delta-CC1/2 plot (*) that helps to identify bad frames and - in particular - the onset of radiation damage.
best wishes,
Kay
(*) Assmann, Brehm and Diederichs (2016) J. Appl. Cryst. 49, 1021 - open access at http://journals.iucr.org/j/issues/2016/03/00/zw5005/zw5005.pdf
On Wed, 15 Jun 2016 19:30:25 +0100, Kay Diederichs <[log in to unmask]> wrote:
>update:
>a) the XDSCONV CCP4 r-free flag bug described below additionally requires FRIEDEL'S_LAW=TRUE to be active; there is no bug when this is FALSE.
>b) we have a new XDS "build" which will soon be available from the XDS download site; I'll then send a short notice to this list.
>Kay
>
>On Wed, 15 Jun 2016 13:59:18 +0100, Kay Diederichs <[log in to unmask]> wrote:
>
>>Dear XDS users,
>>
>>a heads-up: don't use filetype CCP4 together with GENERATE_FRACTION_OF_TEST_REFLECTIONS= because the output file will _not_ contain the free-flags, and the conversion to MTZ will then skip every second reflection, i.e. the resulting MTZ will be garbage.
>>No other filetype is affected, i.e. CCP4_F or CCP4_I or CCP4_I+F work as they should. Filetype CCP4 _without_ free-flag generation is also ok.
>>
>>Thanks to Michael Sawaya for reporting this!
>>
>>sorry,
>>
>>Kay
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